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

C26H20F3N5O — CID 155567958

IUPAC3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O/c1-16-3-4-19(25(35)33-23-9-7-22(8-10-23)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)
InChIKeyXPECPDRNHJBWIQ-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.04
Rot. Bonds3

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

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 155567958) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID155567958
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC Name3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIInChI=1S/C26H20F3N5O/c1-16-3-4-19(25(35)33-23-9-7-22(8-10-23)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)
InChIKeyXPECPDRNHJBWIQ-UHFFFAOYSA-N
XLogP5.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide (CID 155567958) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(C(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-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XPECPDRNHJBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-16-3-4-19(25(35)33-23-9-7-22(8-10-23)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-(trifluoromethyl)phenyl]benzamide?
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 475.47 g/mol, XLogP of 5.04, 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]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155567958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).