6-[(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]-1H-benzimidazole-2-carboxylic acid

C30H26ClFN8O5S — CID 138582436

About 6-[(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]-1H-benzimidazole-2-carboxylic acid

6-[(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]-1H-benzimidazole-2-carboxylic acid (PubChem CID 138582436) has the molecular formula C30H26ClFN8O5S and a molecular weight of 665.11 g/mol. Its IUPAC name is 6-[(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]-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(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]-1H-benzimidazole-2-carboxylic acid
• PubChem CID: 138582436
• Molecular Formula: C30H26ClFN8O5S
• Molecular Weight: 665.11 g/mol
• Exact Mass: 664.14
• IUPAC Name: 6-[(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]-1H-benzimidazole-2-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc5nc(C(=O)O)[nH]c5c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H26ClFN8O5S/c1-45-29(43)23-22(36-25(27-33-6-9-46-27)37-24(23)18-4-2-15(32)10-19(18)31)14-38-7-8-39-17(12-38)13-40(30(39)44)16-3-5-20-21(11-16)35-26(34-20)28(41)42/h2-6,9-11,17,24H,7-8,12-14H2,1H3,(H,34,35)(H,36,37)(H,41,42)/t17-,24-/m0/s1
• InChIKey: RZIHLXUMMYTEIP-XDHUDOTRSA-N
• XLogP: 3.65
• TPSA: 156.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.11
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(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]-1H-benzimidazole-2-carboxylic acid?

The IUPAC name of 6-[(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]-1H-benzimidazole-2-carboxylic acid (CID 138582436) is 6-[(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]-1H-benzimidazole-2-carboxylic acid.

What is the SMILES notation for 6-[(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]-1H-benzimidazole-2-carboxylic acid?

The canonical SMILES for 6-[(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]-1H-benzimidazole-2-carboxylic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc5nc(C(=O)O)[nH]c5c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 6-[(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]-1H-benzimidazole-2-carboxylic acid?

The InChIKey is RZIHLXUMMYTEIP-XDHUDOTRSA-N. The full InChI is InChI=1S/C30H26ClFN8O5S/c1-45-29(43)23-22(36-25(27-33-6-9-46-27)37-24(23)18-4-2-15(32)10-19(18)31)14-38-7-8-39-17(12-38)13-40(30(39)44)16-3-5-20-21(11-16)35-26(34-20)28(41)42/h2-6,9-11,17,24H,7-8,12-14H2,1H3,(H,34,35)(H,36,37)(H,41,42)/t17-,24-/m0/s1.

What are the key properties of 6-[(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]-1H-benzimidazole-2-carboxylic acid?

6-[(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]-1H-benzimidazole-2-carboxylic acid has a molecular weight of 665.11 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(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]-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 138582436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).