2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H20F3N5O2 — CID 118032304

About 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032304) has the molecular formula C28H20F3N5O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032304
• Molecular Formula: C28H20F3N5O2
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H20F3N5O2/c1-17(33-26(37)23-18(2)34-35-15-7-14-32-25(23)35)22-16-20-9-6-8-19(12-13-28(29,30)31)24(20)27(38)36(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H,33,37)/t17-/m1/s1
• InChIKey: KLDCFEMXFUKDEU-QGZVFWFLSA-N
• XLogP: 4.75
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032304) is 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KLDCFEMXFUKDEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H20F3N5O2/c1-17(33-26(37)23-18(2)34-35-15-7-14-32-25(23)35)22-16-20-9-6-8-19(12-13-28(29,30)31)24(20)27(38)36(22)21-10-4-3-5-11-21/h3-11,14-17H,1-2H3,(H,33,37)/t17-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).