3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide

C26H20F3N5O2 — CID 164616266

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O2/c1-16-6-7-19(25(35)33-22-4-3-5-23(12-22)36-26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35)
InChIKeyYQGKKRWINAOYAO-UHFFFAOYSA-N
MW491.47 g/mol
LogP4.92
Rot. Bonds4

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 164616266) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID164616266
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O2/c1-16-6-7-19(25(35)33-22-4-3-5-23(12-22)36-26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35)
InChIKeyYQGKKRWINAOYAO-UHFFFAOYSA-N
XLogP4.92
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-[3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625292
N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724933
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555673
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556316
3-[2-(2-amino-3-pyridinyl)ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155512202
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
3-((2-amino-5-(1-methyl-1h-pyrazol-4-yl)pyridin-3-yl)ethynyl)-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
6-Amino-5-[2-[5-[(3,5-dimethoxyphenyl)carbamoyl]-2-methylphenyl]ethynyl]pyridine-3-carboxamide
CID 155526782
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-chloro-N-(3,5-dimethoxyphenyl)benzamide
CID 155545262
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3-methoxyphenyl)-4-methylbenzamide
CID 155547382
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzamide
CID 155555824

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 164616266) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(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]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is YQGKKRWINAOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-16-6-7-19(25(35)33-22-4-3-5-23(12-22)36-26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35).
What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 491.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 164616266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).