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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid

C35H35ClF2N6O6S — CID 137385343

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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 137385343) has the molecular formula C35H35ClF2N6O6S and a molecular weight of 741.22 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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 137385343
• Molecular Formula: C35H35ClF2N6O6S
• Molecular Weight: 741.22 g/mol
• Exact Mass: 740.20
• 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(OC5CCC(C(=O)O)CC5)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H35ClF2N6O6S/c1-49-34(47)29-28(40-31(32-39-8-11-51-32)41-30(29)26-7-4-20(37)14-27(26)36)18-42-9-10-43-23(16-42)17-44(35(43)48)22-12-21(38)13-25(15-22)50-24-5-2-19(3-6-24)33(45)46/h4,7-8,11-15,19,23-24,30H,2-3,5-6,9-10,16-18H2,1H3,(H,40,41)(H,45,46)/t19?,23-,24?,30-/m0/s1
• InChIKey: JNDRCYGKJPGIJC-REFRKFAXSA-N
• XLogP: 5.24
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.22
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 137385343) 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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4cc(F)cc(OC5CCC(C(=O)O)CC5)c4)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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is JNDRCYGKJPGIJC-REFRKFAXSA-N. The full InChI is InChI=1S/C35H35ClF2N6O6S/c1-49-34(47)29-28(40-31(32-39-8-11-51-32)41-30(29)26-7-4-20(37)14-27(26)36)18-42-9-10-43-23(16-42)17-44(35(43)48)22-12-21(38)13-25(15-22)50-24-5-2-19(3-6-24)33(45)46/h4,7-8,11-15,19,23-24,30H,2-3,5-6,9-10,16-18H2,1H3,(H,40,41)(H,45,46)/t19?,23-,24?,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]-5-fluorophenoxy]cyclohexane-1-carboxylic 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 741.22 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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]-5-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).