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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C76H68Cl2F2N12O9S2 — CID 157463185

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 157463185) has the molecular formula C76H68Cl2F2N12O9S2 and a molecular weight of 1466.49 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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 157463185
• Molecular Formula: C76H68Cl2F2N12O9S2
• Molecular Weight: 1466.49 g/mol
• Exact Mass: 1464.40
• 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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4c(C)cc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(-c6ccc(C(C)=O)cc6)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C42H36ClFN6O4S.C34H32ClFN6O5S/c1-25(51)26-3-5-27(6-4-26)28-7-9-29(10-8-28)30-11-14-32(15-12-30)50-23-33-22-48(18-19-49(33)42(50)53)24-36-37(41(52)54-2)38(34-16-13-31(44)21-35(34)43)47-39(46-36)40-45-17-20-55-40;1-19-13-21(32(43)44)14-20(2)24(19)5-4-9-41-17-23-16-40(10-11-42(23)34(41)46)18-27-28(33(45)47-3)29(25-7-6-22(36)15-26(25)35)39-30(38-27)31-37-8-12-48-31/h3-17,20-21,33,38H,18-19,22-24H2,1-2H3,(H,46,47);6-8,12-15,23,29H,9-11,16-18H2,1-3H3,(H,38,39)(H,43,44)/t33-,38-;23-,29-/m00/s1
• InChIKey: BUDYWTPPSVPQMF-LJQIBVSQSA-N
• XLogP: 11.86
• TPSA: 235.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.49
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 157463185) 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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4c(C)cc(C(=O)O)cc4C)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(-c5ccc(-c6ccc(C(C)=O)cc6)cc5)cc4)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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is BUDYWTPPSVPQMF-LJQIBVSQSA-N. The full InChI is InChI=1S/C42H36ClFN6O4S.C34H32ClFN6O5S/c1-25(51)26-3-5-27(6-4-26)28-7-9-29(10-8-28)30-11-14-32(15-12-30)50-23-33-22-48(18-19-49(33)42(50)53)24-36-37(41(52)54-2)38(34-16-13-31(44)21-35(34)43)47-39(46-36)40-45-17-20-55-40;1-19-13-21(32(43)44)14-20(2)24(19)5-4-9-41-17-23-16-40(10-11-42(23)34(41)46)18-27-28(33(45)47-3)29(25-7-6-22(36)15-26(25)35)39-30(38-27)31-37-8-12-48-31/h3-17,20-21,33,38H,18-19,22-24H2,1-2H3,(H,46,47);6-8,12-15,23,29H,9-11,16-18H2,1-3H3,(H,38,39)(H,43,44)/t33-,38-;23-,29-/m00/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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1466.49 g/mol, XLogP of 11.86, 16 rotatable bonds, 3 hydrogen bond donors, and 18 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]prop-1-ynyl]-3,5-dimethylbenzoic acid;methyl (4R)-6-[[(8aS)-2-[4-[4-(4-acetylphenyl)phenyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 157463185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).