N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C33H27F4N7O — CID 137355651

IUPACN-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1ccc(C(C[C@H](N)C2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1
InChIInChI=1S/C33H27F4N7O/c34-26-10-8-22(24(15-27(39)21-5-6-21)19-3-1-18(17-38)2-4-19)13-28(26)42-32(45)29-16-30(33(35,36)37)43-44(29)23-9-7-20-11-12-41-31(40)25(20)14-23/h1-4,7-14,16,21,24,27H,5-6,15,39H2,(H2,40,41)(H,42,45)/t24?,27-/m0/s1
InChIKeyXNGZGJSDQBNRFO-WKDCXCOVSA-N
MW613.62 g/mol
LogP6.54
Rot. Bonds8

About N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 137355651) has the molecular formula C33H27F4N7O and a molecular weight of 613.62 g/mol. Its IUPAC name is N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID137355651
Molecular FormulaC33H27F4N7O
Molecular Weight613.62 g/mol
Exact Mass613.22
IUPAC NameN-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1ccc(C(C[C@H](N)C2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1
InChIInChI=1S/C33H27F4N7O/c34-26-10-8-22(24(15-27(39)21-5-6-21)19-3-1-18(17-38)2-4-19)13-28(26)42-32(45)29-16-30(33(35,36)37)43-44(29)23-9-7-20-11-12-41-31(40)25(20)14-23/h1-4,7-14,16,21,24,27H,5-6,15,39H2,(H2,40,41)(H,42,45)/t24?,27-/m0/s1
InChIKeyXNGZGJSDQBNRFO-WKDCXCOVSA-N
XLogP6.54
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 ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 137355651) is N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1ccc(C(C[C@H](N)C2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4ccnc(N)c4c3)c2)cc1.
What is the InChIKey of N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XNGZGJSDQBNRFO-WKDCXCOVSA-N. The full InChI is InChI=1S/C33H27F4N7O/c34-26-10-8-22(24(15-27(39)21-5-6-21)19-3-1-18(17-38)2-4-19)13-28(26)42-32(45)29-16-30(33(35,36)37)43-44(29)23-9-7-20-11-12-41-31(40)25(20)14-23/h1-4,7-14,16,21,24,27H,5-6,15,39H2,(H2,40,41)(H,42,45)/t24?,27-/m0/s1.
What are the key properties of N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[(3S)-3-amino-1-(4-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 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-3-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 137355651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).