3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide

C25H18F4N6O — CID 169178354

IUPAC3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(F)nc2)cc1C#Cc1cc(-c2cnn(C(F)(F)F)c2)cnc1N
InChIInChI=1S/C25H18F4N6O/c1-15-2-4-19(24(36)33-11-16-3-7-22(26)31-10-16)8-17(15)5-6-18-9-20(12-32-23(18)30)21-13-34-35(14-21)25(27,28)29/h2-4,7-10,12-14H,11H2,1H3,(H2,30,32)(H,33,36)
InChIKeyLIRYVMLGNHSACA-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.18
Rot. Bonds4

About 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide

3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide (PubChem CID 169178354) has the molecular formula C25H18F4N6O and a molecular weight of 494.45 g/mol. Its IUPAC name is 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
PubChem CID169178354
Molecular FormulaC25H18F4N6O
Molecular Weight494.45 g/mol
Exact Mass494.15
IUPAC Name3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(F)nc2)cc1C#Cc1cc(-c2cnn(C(F)(F)F)c2)cnc1N
InChIInChI=1S/C25H18F4N6O/c1-15-2-4-19(24(36)33-11-16-3-7-22(26)31-10-16)8-17(15)5-6-18-9-20(12-32-23(18)30)21-13-34-35(14-21)25(27,28)29/h2-4,7-10,12-14H,11H2,1H3,(H2,30,32)(H,33,36)
InChIKeyLIRYVMLGNHSACA-UHFFFAOYSA-N
XLogP4.18
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-[(6-chloro-3-pyridinyl)methyl]-4-methylbenzamide
CID 169178434
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-benzyl-5-fluorobenzamide
CID 169178373
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-pyridin-3-ylbenzamide
CID 175216460
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(4-methoxyphenyl)-4-methylbenzamide
CID 155522641
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 169178399
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-benzylbenzamide
CID 134503968
4-[[[2-(6-fluoro-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 141342688
3-amino-N-[(6-methoxy-3-pyridinyl)methyl]-4-methylbenzamide
CID 61275557
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 175463453
6-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 146193236
3-amino-N-benzyl-4-methylbenzamide
CID 12607982

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide?
The IUPAC name of 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide (CID 169178354) is 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(F)nc2)cc1C#Cc1cc(-c2cnn(C(F)(F)F)c2)cnc1N.
What is the InChIKey of 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide?
The InChIKey is LIRYVMLGNHSACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O/c1-15-2-4-19(24(36)33-11-16-3-7-22(26)31-10-16)8-17(15)5-6-18-9-20(12-32-23(18)30)21-13-34-35(14-21)25(27,28)29/h2-4,7-10,12-14H,11H2,1H3,(H2,30,32)(H,33,36).
What are the key properties of 3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide?
3-[2-[2-amino-5-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide has a molecular weight of 494.45 g/mol, XLogP of 4.18, 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-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-N-[(6-fluoro-3-pyridinyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 169178354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).