1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H25F4N7O2 — CID 118355792

About 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355792) has the molecular formula C30H25F4N7O2 and a molecular weight of 591.57 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118355792
• Molecular Formula: C30H25F4N7O2
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccncc4=O)ccc3F)cc12
• InChI: InChI=1S/C30H25F4N7O2/c31-22-7-5-19(24(8-3-17-1-2-17)40-12-11-36-16-27(40)42)13-23(22)38-29(43)25-15-26(30(32,33)34)39-41(25)20-6-4-18-9-10-37-28(35)21(18)14-20/h4-7,9-17,24H,1-3,8H2,(H2,35,37)(H,38,43)
• InChIKey: RGAKSJSQGQBUGG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355792) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(CCC4CC4)n4ccncc4=O)ccc3F)cc12.

What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is RGAKSJSQGQBUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N7O2/c31-22-7-5-19(24(8-3-17-1-2-17)40-12-11-36-16-27(40)42)13-23(22)38-29(43)25-15-26(30(32,33)34)39-41(25)20-6-4-18-9-10-37-28(35)21(18)14-20/h4-7,9-17,24H,1-3,8H2,(H2,35,37)(H,38,43).

What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 591.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(2-oxopyrazin-1-yl)propyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).