N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H23F2N7O2 — CID 118031788

About N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031788) has the molecular formula C31H23F2N7O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118031788
• Molecular Formula: C31H23F2N7O2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H23F2N7O2/c1-18(36-30(41)27-19(2)37-39-13-5-12-34-29(27)39)26-14-22-7-4-6-21(9-8-20-16-35-38(3)17-20)28(22)31(42)40(26)23-10-11-24(32)25(33)15-23/h4-7,10-18H,1-3H3,(H,36,41)/t18-/m0/s1
• InChIKey: KQDBEZPLLIHAOY-SFHVURJKSA-N
• XLogP: 4.24
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031788) is N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccc(F)c(F)c1.

What is the InChIKey of N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KQDBEZPLLIHAOY-SFHVURJKSA-N. The full InChI is InChI=1S/C31H23F2N7O2/c1-18(36-30(41)27-19(2)37-39-13-5-12-34-29(27)39)26-14-22-7-4-6-21(9-8-20-16-35-38(3)17-20)28(22)31(42)40(26)23-10-11-24(32)25(33)15-23/h4-7,10-18H,1-3H3,(H,36,41)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 563.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).