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

C27H22F3N5O3 — CID 122452135

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

2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122452135) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 122452135
• Molecular Formula: C27H22F3N5O3
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H22F3N5O3/c1-16(32-25(36)22-17(2)33-34-13-7-12-31-24(22)34)20-14-18-8-6-11-21(38-15-27(28,29)30)23(18)26(37)35(20)19-9-4-3-5-10-19/h3-14,16H,15H2,1-2H3,(H,32,36)/t16-/m0/s1
• InChIKey: IZGHNLDUMWRNIF-INIZCTEOSA-N
• XLogP: 4.77
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122452135) is 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

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

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

The InChIKey is IZGHNLDUMWRNIF-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c1-16(32-25(36)22-17(2)33-34-13-7-12-31-24(22)34)20-14-18-8-6-11-21(38-15-27(28,29)30)23(18)26(37)35(20)19-9-4-3-5-10-19/h3-14,16H,15H2,1-2H3,(H,32,36)/t16-/m0/s1.

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

2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122452135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).