3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C26H19ClF3N5O — CID 164622379

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H19ClF3N5O/c1-15-3-4-18(25(36)34-21-7-8-23(27)22(11-21)26(28,29)30)9-16(15)5-6-17-10-19(12-32-24(17)31)20-13-33-35(2)14-20/h3-4,7-14H,1-2H3,(H2,31,32)(H,34,36)
InChIKeyQKBUOWKLCCILDJ-UHFFFAOYSA-N
MW509.92 g/mol
LogP5.70
Rot. Bonds3

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 164622379) has the molecular formula C26H19ClF3N5O and a molecular weight of 509.92 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID164622379
Molecular FormulaC26H19ClF3N5O
Molecular Weight509.92 g/mol
Exact Mass509.12
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H19ClF3N5O/c1-15-3-4-18(25(36)34-21-7-8-23(27)22(11-21)26(28,29)30)9-16(15)5-6-17-10-19(12-32-24(17)31)20-13-33-35(2)14-20/h3-4,7-14H,1-2H3,(H2,31,32)(H,34,36)
InChIKeyQKBUOWKLCCILDJ-UHFFFAOYSA-N
XLogP5.70
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide 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

3-((2-Amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-chlorophenyl)-4-methylbenzamide
CID 145996526
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562521
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625291
4-methyl-N-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625407
4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 71625408
4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625409
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-chlorophenyl)-4-methylbenzamide
CID 155513098
N-[3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methylphenyl]-4-chlorobenzamide
CID 155521051
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,4-dichlorophenyl)-4-methylbenzamide
CID 155521063
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-phenylbenzamide
CID 155527646
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155541147

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 164622379) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is QKBUOWKLCCILDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O/c1-15-3-4-18(25(36)34-21-7-8-23(27)22(11-21)26(28,29)30)9-16(15)5-6-17-10-19(12-32-24(17)31)20-13-33-35(2)14-20/h3-4,7-14H,1-2H3,(H2,31,32)(H,34,36).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 509.92 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 164622379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).