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

C32H25F4N7O — CID 126665471

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1
InChIInChI=1S/C32H25F4N7O/c33-25-9-7-22(29(40-17-18-4-5-18)21-3-1-2-19(12-21)16-37)13-26(25)41-31(44)27-15-28(32(34,35)36)42-43(27)23-8-6-20-10-11-39-30(38)24(20)14-23/h1-3,6-15,18,29,40H,4-5,17H2,(H2,38,39)(H,41,44)
InChIKeyPQPAZBKFVDKERF-UHFFFAOYSA-N
MW599.59 g/mol
LogP6.37
Rot. Bonds8

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

1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665471) 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)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665471
Molecular FormulaC32H25F4N7O
Molecular Weight599.59 g/mol
Exact Mass599.21
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1
InChIInChI=1S/C32H25F4N7O/c33-25-9-7-22(29(40-17-18-4-5-18)21-3-1-2-19(12-21)16-37)13-26(25)41-31(44)27-15-28(32(34,35)36)42-43(27)23-8-6-20-10-11-39-30(38)24(20)14-23/h1-3,6-15,18,29,40H,4-5,17H2,(H2,38,39)(H,41,44)
InChIKeyPQPAZBKFVDKERF-UHFFFAOYSA-N
XLogP6.37
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665471) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PQPAZBKFVDKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N7O/c33-25-9-7-22(29(40-17-18-4-5-18)21-3-1-2-19(12-21)16-37)13-26(25)41-31(44)27-15-28(32(34,35)36)42-43(27)23-8-6-20-10-11-39-30(38)24(20)14-23/h1-3,6-15,18,29,40H,4-5,17H2,(H2,38,39)(H,41,44).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 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)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).