4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid

C36H36ClFN6O5S — CID 137385403

About 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid

4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid (PubChem CID 137385403) has the molecular formula C36H36ClFN6O5S and a molecular weight of 719.24 g/mol. Its IUPAC name is 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid
• PubChem CID: 137385403
• Molecular Formula: C36H36ClFN6O5S
• Molecular Weight: 719.24 g/mol
• Exact Mass: 718.21
• IUPAC Name: 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)C#Cc4c(C)cc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C36H36ClFN6O5S/c1-20-14-22(33(45)46)15-21(2)25(20)8-9-36(3,4)44-18-24-17-42(11-12-43(24)35(44)48)19-28-29(34(47)49-5)30(26-7-6-23(38)16-27(26)37)41-31(40-28)32-39-10-13-50-32/h6-7,10,13-16,24,30H,11-12,17-19H2,1-5H3,(H,40,41)(H,45,46)/t24-,30-/m0/s1
• InChIKey: QJUWTQGQFBMKCF-NGQVCNFZSA-N
• XLogP: 5.02
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.24
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid (CID 137385403) is 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)C#Cc4c(C)cc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid?

The InChIKey is QJUWTQGQFBMKCF-NGQVCNFZSA-N. The full InChI is InChI=1S/C36H36ClFN6O5S/c1-20-14-22(33(45)46)15-21(2)25(20)8-9-36(3,4)44-18-24-17-42(11-12-43(24)35(44)48)19-28-29(34(47)49-5)30(26-7-6-23(38)16-27(26)37)41-31(40-28)32-39-10-13-50-32/h6-7,10,13-16,24,30H,11-12,17-19H2,1-5H3,(H,40,41)(H,45,46)/t24-,30-/m0/s1.

What are the key properties of 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid?

4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid has a molecular weight of 719.24 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 137385403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).