methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C64H63ClF3N13O11S3 — CID 158061116

About methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 158061116) has the molecular formula C64H63ClF3N13O11S3 and a molecular weight of 1378.94 g/mol. Its IUPAC name is methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 158061116
• Molecular Formula: C64H63ClF3N13O11S3
• Molecular Weight: 1378.94 g/mol
• Exact Mass: 1377.36
• IUPAC Name: methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(/C=C/C(C)=O)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.COC(=O)CCc1ccc(N2C[C@@H]3[C@@H](C(=O)OC)N(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1
• InChI: InChI=1S/C34H34ClFN6O7S.C30H29F2N7O4S2/c1-47-26(43)11-6-19-4-8-21(9-5-19)42-18-25-29(33(45)49-3)40(13-14-41(25)34(42)46)17-24-27(32(44)48-2)28(22-10-7-20(36)16-23(22)35)39-30(38-24)31-37-12-15-50-31;1-16(40)4-5-18-15-45-29(34-18)39-13-19-12-37(9-10-38(19)30(39)42)14-22-23(28(41)43-3)25(20-6-7-21(31)24(32)17(20)2)36-26(35-22)27-33-8-11-44-27/h4-5,7-10,12,15-16,25,28-29H,6,11,13-14,17-18H2,1-3H3,(H,38,39);4-8,11,15,19,25H,9-10,12-14H2,1-3H3,(H,35,36)/b;5-4+/t25-,28+,29+;19-,25-/m10/s1
• InChIKey: FKQQEUBRFZDFBD-QJJFOQDESA-N
• XLogP: 7.66
• TPSA: 263.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.94
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 158061116) is methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN3C(=O)N(c4nc(/C=C/C(C)=O)cs4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.COC(=O)CCc1ccc(N2C[C@@H]3[C@@H](C(=O)OC)N(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1.

What is the InChIKey of methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is FKQQEUBRFZDFBD-QJJFOQDESA-N. The full InChI is InChI=1S/C34H34ClFN6O7S.C30H29F2N7O4S2/c1-47-26(43)11-6-19-4-8-21(9-5-19)42-18-25-29(33(45)49-3)40(13-14-41(25)34(42)46)17-24-27(32(44)48-2)28(22-10-7-20(36)16-23(22)35)39-30(38-24)31-37-12-15-50-31;1-16(40)4-5-18-15-45-29(34-18)39-13-19-12-37(9-10-38(19)30(39)42)14-22-23(28(41)43-3)25(20-6-7-21(31)24(32)17(20)2)36-26(35-22)27-33-8-11-44-27/h4-5,7-10,12,15-16,25,28-29H,6,11,13-14,17-18H2,1-3H3,(H,38,39);4-8,11,15,19,25H,9-10,12-14H2,1-3H3,(H,35,36)/b;5-4+/t25-,28+,29+;19-,25-/m10/s1.

What are the key properties of methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1378.94 g/mol, XLogP of 7.66, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (4S)-6-[[(8aS)-3-oxo-2-[4-[(E)-3-oxobut-1-enyl]-1,3-thiazol-2-yl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(3,4-difluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 158061116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).