methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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

C39H35ClF3N7O5S — CID 137385268

About methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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

methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 137385268) has the molecular formula C39H35ClF3N7O5S and a molecular weight of 806.27 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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: methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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: 137385268
• Molecular Formula: C39H35ClF3N7O5S
• Molecular Weight: 806.27 g/mol
• Exact Mass: 805.21
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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(c4ccc(Oc5ccc(C(=O)N6CCCC6(F)F)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C39H35ClF3N7O5S/c1-54-37(52)32-31(45-34(35-44-14-18-56-35)46-33(32)29-12-5-24(41)19-30(29)40)22-47-16-17-48-26(20-47)21-49(38(48)53)25-6-10-28(11-7-25)55-27-8-3-23(4-9-27)36(51)50-15-2-13-39(50,42)43/h3-12,14,18-19,26,33H,2,13,15-17,20-22H2,1H3,(H,45,46)/t26-,33-/m0/s1
• InChIKey: BQROFBMSXKFFMU-UBOZLPQGSA-N
• XLogP: 6.70
• TPSA: 119.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.27
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 137385268) is methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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(c4ccc(Oc5ccc(C(=O)N6CCCC6(F)F)cc5)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 BQROFBMSXKFFMU-UBOZLPQGSA-N. The full InChI is InChI=1S/C39H35ClF3N7O5S/c1-54-37(52)32-31(45-34(35-44-14-18-56-35)46-33(32)29-12-5-24(41)19-30(29)40)22-47-16-17-48-26(20-47)21-49(38(48)53)25-6-10-28(11-7-25)55-27-8-3-23(4-9-27)36(51)50-15-2-13-39(50,42)43/h3-12,14,18-19,26,33H,2,13,15-17,20-22H2,1H3,(H,45,46)/t26-,33-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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?

methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 806.27 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[4-[4-(2,2-difluoropyrrolidine-1-carbonyl)phenoxy]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 137385268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).