N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride

C33H28ClF4N7O — CID 155759371

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride (PubChem CID 155759371) has the molecular formula C33H28ClF4N7O and a molecular weight of 650.08 g/mol. Its IUPAC name is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride
• PubChem CID: 155759371
• Molecular Formula: C33H28ClF4N7O
• Molecular Weight: 650.08 g/mol
• Exact Mass: 649.20
• IUPAC Name: N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride
• SMILES: Cl.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1
• InChI: InChI=1S/C33H27F4N7O.ClH/c34-26-9-7-23(32(40,12-10-19-4-5-19)22-3-1-2-20(14-22)18-38)15-27(26)42-31(45)28-17-29(33(35,36)37)43-44(28)24-8-6-21-11-13-41-30(39)25(21)16-24;/h1-3,6-9,11,13-17,19H,4-5,10,12,40H2,(H2,39,41)(H,42,45);1H
• InChIKey: CPHYEASGBMLBMX-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 135.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.08
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride (CID 155759371) is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride.

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

The canonical SMILES for N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride is Cl.N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1.

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

The InChIKey is CPHYEASGBMLBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N7O.ClH/c34-26-9-7-23(32(40,12-10-19-4-5-19)22-3-1-2-20(14-22)18-38)15-27(26)42-31(45)28-17-29(33(35,36)37)43-44(28)24-8-6-21-11-13-41-30(39)25(21)16-24;/h1-3,6-9,11,13-17,19H,4-5,10,12,40H2,(H2,39,41)(H,42,45);1H.

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride has a molecular weight of 650.08 g/mol, XLogP of 7.10, 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-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 155759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).