Pirmitegravir
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Molecular Identity
Pirmitegravir
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID: 142435949
2D Structure
Properties
C27H31ClN4O3
Molecular Formula
495.00
Molecular Weight
g/mol
494.2085
Exact Mass
Da
5
XLogP
Above Lipinski threshold
82.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
740
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)C(C(=O)O)OC(C)(C)C)C)CC4=CN(N=C4)C)CIsomeric SMILES
SMILES: CC1=C(N(C2=NC(=C(C(=C12)C3=CC=C(C=C3)Cl)[C@@H](C(=O)O)OC(C)(C)C)C)CC4=CN(N=C4)C)CSynonyms(20)
Pirmitegravir2245231-10-9Pirmitegravir [INN]3XX9YW65ZA1H-Pyrrolo(2,3-b)pyridine-5-acetic acid, 4-(4-chlorophenyl)-alpha-(1,1-dimethylethoxy)-2,3,6-trimethyl-1-((1-methyl-1H-pyrazol-4-yl)methyl)-, (alphaS)-1H-Pyrrolo[2,3-b]pyridine-5-acetic acid, 4-(4-chlorophenyl)-alpha-(1,1-dimethylethoxy)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-, (alphaS)-RefChem:1745521H-PYRROLO(2,3-B)PYRIDINE-5-ACETIC ACID, 4-(4-CHLOROPHENYL)-.ALPHA.-(1,1-DIMETHYLETHOXY)-2,3,6-TRIMETHYL-1-((1-METHYL-1H-PYRAZOL-4-YL)METHYL)-, (.ALPHA.S)-UNII-3XX9YW65ZA(2S)-2-[4-(4-Chlorophenyl)-2,3,6-trimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acidWBVorb1691081CHEMBL5095077SCHEMBL21638754
Data from PubChem (NCBI)
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