1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H23F4N5O2 — CID 118355856

IUPAC1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)Oc3ccccn3)ccc2F)c1
InChIInChI=1S/C29H23F4N5O2/c30-22-11-10-20(25(12-9-18-7-8-18)40-27-6-1-2-13-35-27)15-23(22)36-28(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,10-11,13-16,18,25H,7-9,12H2,(H,36,39)
InChIKeySGHCSSRTSJXCIZ-UHFFFAOYSA-N
MW549.53 g/mol
LogP6.86
Rot. Bonds9

About 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355856) has the molecular formula C29H23F4N5O2 and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355856
Molecular FormulaC29H23F4N5O2
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)Oc3ccccn3)ccc2F)c1
InChIInChI=1S/C29H23F4N5O2/c30-22-11-10-20(25(12-9-18-7-8-18)40-27-6-1-2-13-35-27)15-23(22)36-28(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,10-11,13-16,18,25H,7-9,12H2,(H,36,39)
InChIKeySGHCSSRTSJXCIZ-UHFFFAOYSA-N
XLogP6.86
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-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-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355856) is 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(CCC3CC3)Oc3ccccn3)ccc2F)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SGHCSSRTSJXCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O2/c30-22-11-10-20(25(12-9-18-7-8-18)40-27-6-1-2-13-35-27)15-23(22)36-28(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,10-11,13-16,18,25H,7-9,12H2,(H,36,39).
What are the key properties of 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[5-(3-cyclopropyl-1-pyridin-2-yloxypropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).