N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide

C31H29F4N7O — CID 162618321

About N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide

N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 162618321) has the molecular formula C31H29F4N7O and a molecular weight of 591.61 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
• PubChem CID: 162618321
• Molecular Formula: C31H29F4N7O
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.24
• IUPAC Name: N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
• SMILES: Nc1nccc2ccc(N3N=C(C(F)(F)F)CC3C(=O)Nc3cc(C(N)(CCC4CC4)c4ccncc4)ccc3F)cc12
• InChI: InChI=1S/C31H29F4N7O/c32-24-6-4-21(30(37,11-7-18-1-2-18)20-9-12-38-13-10-20)15-25(24)40-29(43)26-17-27(31(33,34)35)41-42(26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-16,18,26H,1-2,7,11,17,37H2,(H2,36,39)(H,40,43)
• InChIKey: XGCJOPFNMRVEDF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?

The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide (CID 162618321) is N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide.

What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?

The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide is Nc1nccc2ccc(N3N=C(C(F)(F)F)CC3C(=O)Nc3cc(C(N)(CCC4CC4)c4ccncc4)ccc3F)cc12.

What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?

The InChIKey is XGCJOPFNMRVEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N7O/c32-24-6-4-21(30(37,11-7-18-1-2-18)20-9-12-38-13-10-20)15-25(24)40-29(43)26-17-27(31(33,34)35)41-42(26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-16,18,26H,1-2,7,11,17,37H2,(H2,36,39)(H,40,43).

What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?

N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-2-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 162618321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).