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

C26H20F3N5O2 — CID 164617289

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O2/c1-16-3-4-19(25(35)33-22-7-9-23(10-8-22)36-26(27,28)29)11-17(16)5-6-18-12-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-4,7-15H,1-2H3,(H2,30,31)(H,33,35)
InChIKeyVEKMGFTWNVQVDU-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-[4-(trifluoromethoxy)phenyl]benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 164617289) 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-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID164617289
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-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O2/c1-16-3-4-19(25(35)33-22-7-9-23(10-8-22)36-26(27,28)29)11-17(16)5-6-18-12-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-4,7-15H,1-2H3,(H2,30,31)(H,33,35)
InChIKeyVEKMGFTWNVQVDU-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

2-(4-methoxyphenyl)-N-[6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 58082451
3-(Pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 72202747
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
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155541147
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
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 155567958
Antiallergic agent-1
CID 162640603
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 164612352
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164616266
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzamide
CID 164630672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 164617289) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)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-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is VEKMGFTWNVQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-16-3-4-19(25(35)33-22-7-9-23(10-8-22)36-26(27,28)29)11-17(16)5-6-18-12-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-4,7-15H,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-[4-(trifluoromethoxy)phenyl]benzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(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-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 164617289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).