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]phenoxy]propanoic acid

C31H30ClFN6O6S — CID 155097802

About 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]phenoxy]propanoic acid

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]phenoxy]propanoic acid (PubChem CID 155097802) has the molecular formula C31H30ClFN6O6S and a molecular weight of 669.14 g/mol. Its IUPAC name is 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]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 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]phenoxy]propanoic acid
• PubChem CID: 155097802
• Molecular Formula: C31H30ClFN6O6S
• Molecular Weight: 669.14 g/mol
• Exact Mass: 668.16
• IUPAC Name: 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]phenoxy]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(OC(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C31H30ClFN6O6S/c1-17(29(40)41)45-21-6-4-19(5-7-21)39-15-20-14-37(10-11-38(20)31(39)43)16-24-25(30(42)44-2)26(22-8-3-18(33)13-23(22)32)36-27(35-24)28-34-9-12-46-28/h3-9,12-13,17,20,26H,10-11,14-16H2,1-2H3,(H,35,36)(H,40,41)/t17?,20-,26?/m0/s1
• InChIKey: FUKGNQGFKOLOLE-GFLBZSAVSA-N
• XLogP: 3.93
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.14
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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]phenoxy]propanoic acid?

The IUPAC name of 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]phenoxy]propanoic acid (CID 155097802) is 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]phenoxy]propanoic acid.

What is the SMILES notation for 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]phenoxy]propanoic acid?

The canonical SMILES for 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]phenoxy]propanoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(OC(C)C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 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]phenoxy]propanoic acid?

The InChIKey is FUKGNQGFKOLOLE-GFLBZSAVSA-N. The full InChI is InChI=1S/C31H30ClFN6O6S/c1-17(29(40)41)45-21-6-4-19(5-7-21)39-15-20-14-37(10-11-38(20)31(39)43)16-24-25(30(42)44-2)26(22-8-3-18(33)13-23(22)32)36-27(35-24)28-34-9-12-46-28/h3-9,12-13,17,20,26H,10-11,14-16H2,1-2H3,(H,35,36)(H,40,41)/t17?,20-,26?/m0/s1.

What are the key properties of 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]phenoxy]propanoic acid?

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]phenoxy]propanoic acid has a molecular weight of 669.14 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]phenoxy]propanoic acid is sourced from PubChem (CID 155097802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).