2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid

C32H34ClFN6O5S — CID 138583127

IUPAC2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C32H34ClFN6O5S/c1-32(2,30(42)43)18-7-9-19(10-8-18)40-16-20-15-38(12-13-39(20)31(40)44)17-23-24(29(41)45-3)26(21-5-4-6-22(34)25(21)33)37-27(36-23)28-35-11-14-46-28/h4-11,14,20,26,31,44H,12-13,15-17H2,1-3H3,(H,36,37)(H,42,43)/t20-,26-,31?/m0/s1
InChIKeyJBPDUGPTCUKDOV-QKNDSDFCSA-N
MW669.18 g/mol
LogP3.60
Rot. Bonds8

About 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid

2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid (PubChem CID 138583127) has the molecular formula C32H34ClFN6O5S and a molecular weight of 669.18 g/mol. Its IUPAC name is 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
PubChem CID138583127
Molecular FormulaC32H34ClFN6O5S
Molecular Weight669.18 g/mol
Exact Mass668.20
IUPAC Name2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
SMILESCOC(=O)C1=C(CN2CCN3C(O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C32H34ClFN6O5S/c1-32(2,30(42)43)18-7-9-19(10-8-18)40-16-20-15-38(12-13-39(20)31(40)44)17-23-24(29(41)45-3)26(21-5-4-6-22(34)25(21)33)37-27(36-23)28-35-11-14-46-28/h4-11,14,20,26,31,44H,12-13,15-17H2,1-3H3,(H,36,37)(H,42,43)/t20-,26-,31?/m0/s1
InChIKeyJBPDUGPTCUKDOV-QKNDSDFCSA-N
XLogP3.60
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(8aS)-7-[[(4S)-4-(4-chlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
CID 138583342
3-[(3R,8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 166764081
2-[4-[(8aS)-7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]-2-methylpropanoic acid
CID 155097755
2-[4-[2-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanoic acid
CID 166779603
(E)-3-[2-[(8aS)-7-[[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 155097756
methyl (4R)-6-[[(8aS)-2-[4-[2-[[bis(2-hydroxyethyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137385884
2-[4-[[5-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]oxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 137385741
3-[4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 123211512
(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 162101176
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3,3-dimethylbutanoic acid
CID 123375548
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid (CID 138583127) is 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCN3C(O)N(c4ccc(C(C)(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is JBPDUGPTCUKDOV-QKNDSDFCSA-N. The full InChI is InChI=1S/C32H34ClFN6O5S/c1-32(2,30(42)43)18-7-9-19(10-8-18)40-16-20-15-38(12-13-39(20)31(40)44)17-23-24(29(41)45-3)26(21-5-4-6-22(34)25(21)33)37-27(36-23)28-35-11-14-46-28/h4-11,14,20,26,31,44H,12-13,15-17H2,1-3H3,(H,36,37)(H,42,43)/t20-,26-,31?/m0/s1.
What are the key properties of 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid?
2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 669.18 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 138583127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).