ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C32H38FN7O4S — CID 164873237

About ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 164873237) has the molecular formula C32H38FN7O4S and a molecular weight of 635.77 g/mol. Its IUPAC name is ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 164873237
• Molecular Formula: C32H38FN7O4S
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.27
• IUPAC Name: ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(CNC(C)=O)(C4)C5)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C32H38FN7O4S/c1-4-44-29(42)25-24(36-27(28-34-8-11-45-28)37-26(25)22-6-5-7-23(33)19(22)2)14-38-9-10-39-21(12-38)13-40(30(39)43)32-15-31(16-32,17-32)18-35-20(3)41/h5-8,11,21,26H,4,9-10,12-18H2,1-3H3,(H,35,41)(H,36,37)/t21-,26-,31?,32?/m0/s1
• InChIKey: JDIKTWPIAJHIGR-DYYQARGTSA-N
• XLogP: 2.98
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 164873237) is ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN3C(=O)N(C45CC(CNC(C)=O)(C4)C5)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is JDIKTWPIAJHIGR-DYYQARGTSA-N. The full InChI is InChI=1S/C32H38FN7O4S/c1-4-44-29(42)25-24(36-27(28-34-8-11-45-28)37-26(25)22-6-5-7-23(33)19(22)2)14-38-9-10-39-21(12-38)13-40(30(39)43)32-15-31(16-32,17-32)18-35-20(3)41/h5-8,11,21,26H,4,9-10,12-18H2,1-3H3,(H,35,41)(H,36,37)/t21-,26-,31?,32?/m0/s1.

What are the key properties of ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 635.77 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(8aS)-2-[3-(acetamidomethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 164873237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).