3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₉₃H₇₄F₃N₁₉O₆S — CID 158946876

About 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158946876) has the molecular formula C₉₃H₇₄F₃N₁₉O₆S and a molecular weight of 1642.80 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158946876
• Molecular Formula: C₉₃H₇₄F₃N₁₉O₆S
• Molecular Weight: 1642.80 g/mol
• Exact Mass: 1641.57
• IUPAC Name: 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1cnc(C(=O)N[C@@H](C)c2cc3cccc(C#Cc4cnn(C)c4)c3c(=O)n2-c2ccccc2)c(C)n1.Cc1ncsc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3C(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H24F3N7O2.C31H24N6O2S.C30H26N6O2/c1-19(38-30(43)26-20(2)39-41-16-8-15-36-29(26)41)25-17-22-10-7-9-21(13-14-23-18-37-40(3)28(23)32(33,34)35)27(22)31(44)42(25)24-11-5-4-6-12-24;1-19(34-30(38)27-21(3)35-36-16-8-15-32-29(27)36)25-17-23-10-7-9-22(13-14-26-20(2)33-18-40-26)28(23)31(39)37(25)24-11-5-4-6-12-24;1-19-16-31-28(21(3)33-19)29(37)34-20(2)26-15-24-10-8-9-23(14-13-22-17-32-35(4)18-22)27(24)30(38)36(26)25-11-6-5-7-12-25/h4-12,15-19H,1-3H3,(H,38,43);4-12,15-19H,1-3H3,(H,34,38);5-12,15-18,20H,1-4H3,(H,34,37)/t2*19-;20-/m000/s1
• InChIKey: JKXVZSHKXIEWQX-PPSCWWAPSA-N
• XLogP: 14.00
• TPSA: 287.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.80
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158946876) is 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cnc(C(=O)N[C@@H](C)c2cc3cccc(C#Cc4cnn(C)c4)c3c(=O)n2-c2ccccc2)c(C)n1.Cc1ncsc1C#Cc1cccc2cc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3C(F)(F)F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JKXVZSHKXIEWQX-PPSCWWAPSA-N. The full InChI is InChI=1S/C32H24F3N7O2.C31H24N6O2S.C30H26N6O2/c1-19(38-30(43)26-20(2)39-41-16-8-15-36-29(26)41)25-17-22-10-7-9-21(13-14-23-18-37-40(3)28(23)32(33,34)35)27(22)31(44)42(25)24-11-5-4-6-12-24;1-19(34-30(38)27-21(3)35-36-16-8-15-32-29(27)36)25-17-23-10-7-9-22(13-14-26-20(2)33-18-40-26)28(23)31(39)37(25)24-11-5-4-6-12-24;1-19-16-31-28(21(3)33-19)29(37)34-20(2)26-15-24-10-8-9-23(14-13-22-17-32-35(4)18-22)27(24)30(38)36(26)25-11-6-5-7-12-25/h4-12,15-19H,1-3H3,(H,38,43);4-12,15-19H,1-3H3,(H,34,38);5-12,15-18,20H,1-4H3,(H,34,37)/t2*19-;20-/m000/s1.

What are the key properties of 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1642.80 g/mol, XLogP of 14.00, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158946876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158946876 — identifiers, structure, computed properties (public domain)

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