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

C31H27F4N7O — CID 118356088

IUPACN-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(=O)Nc4cc(C(N)(CCC5CC5)c5ccncc5)ccc4F)cc3C(F)(F)F)cc12
InChIInChI=1S/C31H27F4N7O/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)42(41-26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-18H,1-2,7,11,37H2,(H2,36,39)(H,40,43)
InChIKeyJTQCWLVRCRAKSI-UHFFFAOYSA-N
MW589.60 g/mol
LogP6.20
Rot. Bonds8

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

N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 118356088) has the molecular formula C31H27F4N7O and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID118356088
Molecular FormulaC31H27F4N7O
Molecular Weight589.60 g/mol
Exact Mass589.22
IUPAC NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(=O)Nc4cc(C(N)(CCC5CC5)c5ccncc5)ccc4F)cc3C(F)(F)F)cc12
InChIInChI=1S/C31H27F4N7O/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)42(41-26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-18H,1-2,7,11,37H2,(H2,36,39)(H,40,43)
InChIKeyJTQCWLVRCRAKSI-UHFFFAOYSA-N
XLogP6.20
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 56.20
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-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 118356088) is N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Nc1nccc2ccc(-n3nc(C(=O)Nc4cc(C(N)(CCC5CC5)c5ccncc5)ccc4F)cc3C(F)(F)F)cc12.
What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is JTQCWLVRCRAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N7O/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)42(41-26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-18H,1-2,7,11,37H2,(H2,36,39)(H,40,43).
What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 6.20, 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]-1-(1-aminoisoquinolin-7-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118356088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).