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

C32H28F4N6O — CID 118356059

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

N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356059) has the molecular formula C32H28F4N6O and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118356059
• Molecular Formula: C32H28F4N6O
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(N)(CCC4CC4)c4ccccc4)ccc3F)cc12
• InChI: InChI=1S/C32H28F4N6O/c33-25-11-9-22(31(38,14-12-19-6-7-19)21-4-2-1-3-5-21)16-26(25)40-30(43)27-18-28(32(34,35)36)41-42(27)23-10-8-20-13-15-39-29(37)24(20)17-23/h1-5,8-11,13,15-19H,6-7,12,14,38H2,(H2,37,39)(H,40,43)
• InChIKey: SUIQVQQNEUOJQB-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 111.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356059) is N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(N)(CCC4CC4)c4ccccc4)ccc3F)cc12.

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

The InChIKey is SUIQVQQNEUOJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N6O/c33-25-11-9-22(31(38,14-12-19-6-7-19)21-4-2-1-3-5-21)16-26(25)40-30(43)27-18-28(32(34,35)36)41-42(27)23-10-8-20-13-15-39-29(37)24(20)17-23/h1-5,8-11,13,15-19H,6-7,12,14,38H2,(H2,37,39)(H,40,43).

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

N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).