1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H25F4N7O — CID 126665470

About 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665470) has the molecular formula C32H25F4N7O and a molecular weight of 599.59 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 126665470
• Molecular Formula: C32H25F4N7O
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.21
• IUPAC Name: 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CN(C1CC1)C(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3ccnc(N)c3c2)c1
• InChI: InChI=1S/C32H25F4N7O/c1-42(22-8-9-22)29(20-4-2-3-18(13-20)17-37)21-6-10-25(33)26(14-21)40-31(44)27-16-28(32(34,35)36)41-43(27)23-7-5-19-11-12-39-30(38)24(19)15-23/h2-7,10-16,22,29H,8-9H2,1H3,(H2,38,39)(H,40,44)
• InChIKey: UKFKVRZKIXONGS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665470) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C1CC1)C(c1cccc(C#N)c1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3ccnc(N)c3c2)c1.

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

The InChIKey is UKFKVRZKIXONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N7O/c1-42(22-8-9-22)29(20-4-2-3-18(13-20)17-37)21-6-10-25(33)26(14-21)40-31(44)27-16-28(32(34,35)36)41-43(27)23-7-5-19-11-12-39-30(38)24(19)15-23/h2-7,10-16,22,29H,8-9H2,1H3,(H2,38,39)(H,40,44).

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

1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).