N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H27F4N7O — CID 118355858

IUPACN-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)n1
InChIInChI=1S/C30H27F4N7O/c31-23-10-9-20(29(37,12-11-18-7-8-18)26-6-2-4-21(17-36)38-26)14-24(23)39-28(42)25-15-27(30(32,33)34)40-41(25)22-5-1-3-19(13-22)16-35/h1-6,9-10,13-15,18H,7-8,11-12,16,35,37H2,(H,39,42)
InChIKeyUYAYDZPBNCJYMZ-UHFFFAOYSA-N
MW577.59 g/mol
LogP5.40
Rot. Bonds9

About N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355858) has the molecular formula C30H27F4N7O and a molecular weight of 577.59 g/mol. Its IUPAC name is N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355858
Molecular FormulaC30H27F4N7O
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC NameN-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)n1
InChIInChI=1S/C30H27F4N7O/c31-23-10-9-20(29(37,12-11-18-7-8-18)26-6-2-4-21(17-36)38-26)14-24(23)39-28(42)25-15-27(30(32,33)34)40-41(25)22-5-1-3-19(13-22)16-35/h1-6,9-10,13-15,18H,7-8,11-12,16,35,37H2,(H,39,42)
InChIKeyUYAYDZPBNCJYMZ-UHFFFAOYSA-N
XLogP5.40
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Berotralstat
CID 137528262
Berotralstat Hydrochloride
CID 139030242
Bay-876
CID 118191391
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
(+)-1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl)(cyclopropyl-methylamino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355809
(+)-N-(5-(1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665484
N-[3-[(6R)-4-amino-2-cyano-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 140629024
1-(3-(aminomethyl)phenyl)-N-(5-((4-cyanophenyl)(cyclopropyl-methylamino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355582
(+)-N-(5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355764
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethyl)amino)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356124
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355858) is N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)n1.
What is the InChIKey of N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UYAYDZPBNCJYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N7O/c31-23-10-9-20(29(37,12-11-18-7-8-18)26-6-2-4-21(17-36)38-26)14-24(23)39-28(42)25-15-27(30(32,33)34)40-41(25)22-5-1-3-19(13-22)16-35/h1-6,9-10,13-15,18H,7-8,11-12,16,35,37H2,(H,39,42).
What are the key properties of N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[1-amino-1-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 577.59 g/mol, XLogP of 5.40, 9 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-(6-cyano-2-pyridinyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).