N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C22H18F3N5O — CID 140809737

IUPACN-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN(C#N)c1cncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)c1
InChIInChI=1S/C22H18F3N5O/c1-3-30(13-26)18-8-16(11-27-12-18)19-10-17(5-4-14(19)2)29-21(31)15-6-7-28-20(9-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,29,31)
InChIKeyHBQYUADVTKGSGN-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.03
Rot. Bonds5

About N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 140809737) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID140809737
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC NameN-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN(C#N)c1cncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)c1
InChIInChI=1S/C22H18F3N5O/c1-3-30(13-26)18-8-16(11-27-12-18)19-10-17(5-4-14(19)2)29-21(31)15-6-7-28-20(9-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,29,31)
InChIKeyHBQYUADVTKGSGN-UHFFFAOYSA-N
XLogP5.03
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-chloro-6-fluoro-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168929406
N-[5-(5-cyano-6-methyl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130417877
methyl N-[6-[5-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]pyrimidin-4-yl]carbamate
CID 168929287
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
2-(2-cyanopropan-2-yl)-N-[3-(5-cyano-6-propan-2-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 130404962
N-[4-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930622
N-[3-[2-(2-hydroxypropan-2-yl)-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930288
N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130405161
2-(2-fluoropropan-2-yl)-N-[3-[5-(2-formyl-4-pyridinyl)-6-methyl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;N-methylmethanamine
CID 168929774
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
N-[3-[(10R,11R,15R)-8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272030
N-[3-(8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137361907

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 140809737) is N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN(C#N)c1cncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)c1.
What is the InChIKey of N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is HBQYUADVTKGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-3-30(13-26)18-8-16(11-27-12-18)19-10-17(5-4-14(19)2)29-21(31)15-6-7-28-20(9-15)22(23,24)25/h4-12H,3H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[cyano(ethyl)amino]-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 140809737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).