N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H27N7O2 — CID 118441853

About N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118441853) has the molecular formula C32H27N7O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118441853
• Molecular Formula: C32H27N7O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H]c1c([2H])c([2H])c(-n2c([C@@H](C)NC(=O)c3c(C)nn4cccnc34)cc3cccc(C#Cc4cnn(C)c4C)c3c2=O)c([2H])c1[2H]
• InChI: InChI=1S/C32H27N7O2/c1-20(35-31(40)28-21(2)36-38-17-9-16-33-30(28)38)27-18-24-11-8-10-23(14-15-25-19-34-37(4)22(25)3)29(24)32(41)39(27)26-12-6-5-7-13-26/h5-13,16-20H,1-4H3,(H,35,40)/t20-/m1/s1/i5D,6D,7D,12D,13D
• InChIKey: IGQKOCWBOMJIJG-GJMFGGBWSA-N
• XLogP: 4.27
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.27
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-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118441853) is N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]c1c([2H])c([2H])c(-n2c([C@@H](C)NC(=O)c3c(C)nn4cccnc34)cc3cccc(C#Cc4cnn(C)c4C)c3c2=O)c([2H])c1[2H].

What is the InChIKey of N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IGQKOCWBOMJIJG-GJMFGGBWSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-20(35-31(40)28-21(2)36-38-17-9-16-33-30(28)38)27-18-24-11-8-10-23(14-15-25-19-34-37(4)22(25)3)29(24)32(41)39(27)26-12-6-5-7-13-26/h5-13,16-20H,1-4H3,(H,35,40)/t20-/m1/s1/i5D,6D,7D,12D,13D.

What are the key properties of N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-(2,3,4,5,6-pentadeuteriophenyl)isoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118441853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).