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

C33H27F4N7O — CID 126665459

IUPACN-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1
InChIInChI=1S/C33H27F4N7O/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)
InChIKeyMNAPHYKXZOGSTD-UHFFFAOYSA-N
MW613.62 g/mol
LogP6.68
Rot. Bonds8

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

N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665459) has the molecular formula C33H27F4N7O and a molecular weight of 613.62 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.

Molecular Properties

Compound NameN-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665459
Molecular FormulaC33H27F4N7O
Molecular Weight613.62 g/mol
Exact Mass613.22
IUPAC NameN-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)c1
InChIInChI=1S/C33H27F4N7O/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)
InChIKeyMNAPHYKXZOGSTD-UHFFFAOYSA-N
XLogP6.68
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
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 (CID 126665459) is N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
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?
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 is 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?
The InChIKey is MNAPHYKXZOGSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N7O/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).
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?
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 613.62 g/mol, XLogP of 6.68, 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 is sourced from PubChem (CID 126665459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).