methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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

C66H63Cl2F2N13O8S2 — CID 158957922

About methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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 158957922) has the molecular formula C66H63Cl2F2N13O8S2 and a molecular weight of 1339.35 g/mol. Its IUPAC name is methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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: 158957922
• Molecular Formula: C66H63Cl2F2N13O8S2
• Molecular Weight: 1339.35 g/mol
• Exact Mass: 1337.37
• IUPAC Name: methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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#Cc4ccc(C(C)(C)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(C(N)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C34H34ClFN6O4S.C32H29ClFN7O4S/c1-34(2,45)22-8-6-21(7-9-22)5-4-13-41-19-24-18-40(14-15-42(24)33(41)44)20-27-28(32(43)46-3)29(25-11-10-23(36)17-26(25)35)39-30(38-27)31-37-12-16-47-31;1-45-31(43)26-25(37-29(30-36-10-14-46-30)38-27(26)23-9-8-21(34)15-24(23)33)18-39-12-13-41-22(16-39)17-40(32(41)44)11-2-3-19-4-6-20(7-5-19)28(35)42/h6-12,16-17,24,29,45H,13-15,18-20H2,1-3H3,(H,38,39);4-10,14-15,22,27H,11-13,16-18H2,1H3,(H2,35,42)(H,37,38)/t24-,29-;22-,27-/m00/s1
• InChIKey: JMGBHUHQEONTFP-KDYQOFCWSA-N
• XLogP: 7.18
• TPSA: 244.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.35
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
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 methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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 158957922) is methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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#Cc4ccc(C(C)(C)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCN3C(=O)N(CC#Cc4ccc(C(N)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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 JMGBHUHQEONTFP-KDYQOFCWSA-N. The full InChI is InChI=1S/C34H34ClFN6O4S.C32H29ClFN7O4S/c1-34(2,45)22-8-6-21(7-9-22)5-4-13-41-19-24-18-40(14-15-42(24)33(41)44)20-27-28(32(43)46-3)29(25-11-10-23(36)17-26(25)35)39-30(38-27)31-37-12-16-47-31;1-45-31(43)26-25(37-29(30-36-10-14-46-30)38-27(26)23-9-8-21(34)15-24(23)33)18-39-12-13-41-22(16-39)17-40(32(41)44)11-2-3-19-4-6-20(7-5-19)28(35)42/h6-12,16-17,24,29,45H,13-15,18-20H2,1-3H3,(H,38,39);4-10,14-15,22,27H,11-13,16-18H2,1H3,(H2,35,42)(H,37,38)/t24-,29-;22-,27-/m00/s1.

What are the key properties of methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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 1339.35 g/mol, XLogP of 7.18, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-6-[[(8aS)-2-[3-(4-carbamoylphenyl)prop-2-ynyl]-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-[3-[4-(2-hydroxypropan-2-yl)phenyl]prop-2-ynyl]-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 158957922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).