2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid

C32H37FN6O6S — CID 170451381

About 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid

2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid (PubChem CID 170451381) has the molecular formula C32H37FN6O6S and a molecular weight of 652.75 g/mol. Its IUPAC name is 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid
• PubChem CID: 170451381
• Molecular Formula: C32H37FN6O6S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.25
• IUPAC Name: 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(C(OC)C(=O)O)(C4)C5)CC3C2)NC(c2nccs2)=NC1c1cccc(F)c1C
• InChI: InChI=1S/C32H37FN6O6S/c1-4-45-29(42)23-22(35-26(27-34-8-11-46-27)36-24(23)20-6-5-7-21(33)18(20)2)14-37-9-10-38-19(12-37)13-39(30(38)43)32-15-31(16-32,17-32)25(44-3)28(40)41/h5-8,11,19,24-25H,4,9-10,12-17H2,1-3H3,(H,35,36)(H,40,41)
• InChIKey: DFLZIPIRZSVOSU-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid?

The IUPAC name of 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid (CID 170451381) is 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid.

What is the SMILES notation for 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid?

The canonical SMILES for 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid is CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(C(OC)C(=O)O)(C4)C5)CC3C2)NC(c2nccs2)=NC1c1cccc(F)c1C.

What is the InChIKey of 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid?

The InChIKey is DFLZIPIRZSVOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O6S/c1-4-45-29(42)23-22(35-26(27-34-8-11-46-27)36-24(23)20-6-5-7-21(33)18(20)2)14-37-9-10-38-19(12-37)13-39(30(38)43)32-15-31(16-32,17-32)25(44-3)28(40)41/h5-8,11,19,24-25H,4,9-10,12-17H2,1-3H3,(H,35,36)(H,40,41).

What are the key properties of 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid?

2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid has a molecular weight of 652.75 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-1-bicyclo[1.1.1]pentanyl]-2-methoxyacetic acid is sourced from PubChem (CID 170451381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).