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

C27H32ClFN6O5S — CID 166764081

About 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

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 (PubChem CID 166764081) has the molecular formula C27H32ClFN6O5S and a molecular weight of 607.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166764081
• Molecular Formula: C27H32ClFN6O5S
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.18
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(=O)O)[C@H]3O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H32ClFN6O5S/c1-27(2,25(37)38)14-34-12-16-11-33(7-8-35(16)26(34)39)13-19-20(24(36)40-3)21(17-5-4-15(29)10-18(17)28)32-22(31-19)23-30-6-9-41-23/h4-6,9-10,16,21,26,39H,7-8,11-14H2,1-3H3,(H,31,32)(H,37,38)/t16-,21-,26+/m0/s1
• InChIKey: AKWHFENQSLITJX-ZUTJGWLVSA-N
• XLogP: 2.14
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)(C)C(=O)O)[C@H]3O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 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?

The InChIKey is AKWHFENQSLITJX-ZUTJGWLVSA-N. The full InChI is InChI=1S/C27H32ClFN6O5S/c1-27(2,25(37)38)14-34-12-16-11-33(7-8-35(16)26(34)39)13-19-20(24(36)40-3)21(17-5-4-15(29)10-18(17)28)32-22(31-19)23-30-6-9-41-23/h4-6,9-10,16,21,26,39H,7-8,11-14H2,1-3H3,(H,31,32)(H,37,38)/t16-,21-,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 607.11 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166764081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).