methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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

C30H25ClF4N6O4S — CID 138583247

About methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 138583247) has the molecular formula C30H25ClF4N6O4S and a molecular weight of 677.08 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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: 138583247
• Molecular Formula: C30H25ClF4N6O4S
• Molecular Weight: 677.08 g/mol
• Exact Mass: 676.13
• IUPAC Name: methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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(C(=O)C(F)(F)F)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C30H25ClF4N6O4S/c1-45-28(43)23-22(37-26(27-36-8-11-46-27)38-24(23)20-7-4-17(32)12-21(20)31)15-39-9-10-40-19(13-39)14-41(29(40)44)18-5-2-16(3-6-18)25(42)30(33,34)35/h2-8,11-12,19,24H,9-10,13-15H2,1H3,(H,37,38)/t19-,24-/m0/s1
• InChIKey: USWMRKQREKYAHE-CYFREDJKSA-N
• XLogP: 4.83
• TPSA: 107.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 138583247) is methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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(C(=O)C(F)(F)F)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 USWMRKQREKYAHE-CYFREDJKSA-N. The full InChI is InChI=1S/C30H25ClF4N6O4S/c1-45-28(43)23-22(37-26(27-36-8-11-46-27)38-24(23)20-7-4-17(32)12-21(20)31)15-39-9-10-40-19(13-39)14-41(29(40)44)18-5-2-16(3-6-18)25(42)30(33,34)35/h2-8,11-12,19,24H,9-10,13-15H2,1H3,(H,37,38)/t19-,24-/m0/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 677.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-3-oxo-2-[4-(2,2,2-trifluoroacetyl)phenyl]-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 138583247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).