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Raltegravir

PubChem CID: 54671008

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Compound Synonyms Raltegravir, 518048-05-0, Isentress, MK-0518, Raltegravir (MK-0518), MK0518, raltegravirum, N-(2-(4-((4-fluorobenzyl)carbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide, Raltegravir (INN), UNII-22VKV8053U, MK 0518, DTXSID2048660, HSDB 8124, 22VKV8053U, N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide, N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide, DTXCID5028586, CHEBI:82960, 518048-05-0 (free), 4-Pyrimidinecarboxamide, N-((4-fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo-, N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide, NCGC00184997-01, RALTEGRAVIR [INN], RALTEGRAVIR (MART.), RALTEGRAVIR [MART.], Isentress(TM), N-(4-FLUOROBENZYL)-5-HYDROXY-1-METHYL-2-(1-METHYL-1-(((5-METHYL-1,3,4-OXADIAZOL-2-YL)CARBONYL)AMINO)ETHYL)-6-OXO-1,6-DIHYDROPYRIMIDINE-4-CARBOXAMIDE, CAS-518048-05-0, Raltegravir [USAN:INN], Raltegravir?, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, RLT, MFCD10698872, RALTEGRAVIR [MI], N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide, Raltegravir(MK-0518), Raltegravir, MK-0518, K-0518, RALTEGRAVIR [VANDF], hydropyrimidine-4-carboxamide, SCHEMBL51817, RALTEGRAVIR [WHO-DD], MLS006011985, SCHEMBL996804, RALTEGRAVIR [EMA EPAR], CHEMBL254316, SCHEMBL2112870, Raltegravir - Bio-X trade mark, BDBM25351, GTPL11571, J05AX08, CZFFBEXEKNGXKS-UHFFFAOYSA-N, BCPP000093, HMS3655B09, BCP01394, EX-A2147, Tox21_113019, NSC762522, s2005, AKOS015902444, AKOS025149884, AKOS032960305, Tox21_113019_1, AC-5261, CCG-269170, DB06817, FR29048, NSC-762522, PB13312, SB20935, NCGC00274066-01, NCGC00274066-05, AS-16992, BR164312, HY-10353, SMR003601806, NS00015450, SW220138-1, D06676, EN300-120882, yl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide, AB01566833_01, Q421552, BRD-K05658747-001-02-9, BRD-K05658747-001-03-7, BRD-K05658747-237-01-1, [(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-, L-000900612, L000900612, N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-{2-, Z1532717445, N-((4-Fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo -4-pyrimidinecarboxamide, N-((4-Fluorophenyl)methyl)-1,6-dihydro-5-hydroxy-1-methyl-2-(1-methyl-1-(((5-methyl-1,3,4-oxadiazol-2-yl)carbonyl)amino)ethyl)-6-oxo -4-pyrimidinecarboxamide, N-(2-(4-(4-fluorobenzylcarbamoyl)-5-hydroxy-1-methyl-6-oxo-1, 6-dihydropyrimidin-2-yl)propan-2-yl) -5-methyl-1,3,4-oxadiazole-2- carboxamide, N-(2-(4-(4-FLUOROBENZYLCARBAMOYL)-5-HYDROXY-1-METHYL-6-OXO-1,6- DIHYDROPYRIMIDIN-2-YL)PROPAN-2-YL)-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE, N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-OH-1-Me-6-oxo-pyrimidin-2-yl)propan-2-yl)-5-Me-1,3,4-oxadiazole-2-carboxamide, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di, N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide, N-{2-[(4Z)-4-({[(4-FLUOROPHENYL)METHYL]AMINO}(HYDROXY)METHYLIDENE)-1-METHYL-5,6-DIOXOPYRIMIDIN-2-YL]PROPAN-2-YL}-5-METHYL-1,3,4-OXADIAZOLE-2-CARBOXAMIDE
Topological Polar Surface Area 150.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 836.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
Prediction Hob 1.0
Target Id NPT98, NPT2856, NPT5891, NPT901
Xlogp 1.1
Molecular Formula C20H21FN6O5
Prediction Swissadme 0.0
Inchi Key CZFFBEXEKNGXKS-UHFFFAOYSA-N
Fcsp3 0.3
Logs -5.235
Rotatable Bond Count 6.0
Logd 3.777
Compound Name Raltegravir
Prediction Hob Swissadme 0.0
Exact Mass 444.156
Formal Charge 0.0
Monoisotopic Mass 444.156
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 444.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.259047600000001
Inchi InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
Smiles CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F
Nring 1.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
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