5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H26F3N7O — CID 146476058

About 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 146476058) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 146476058
• Molecular Formula: C27H26F3N7O
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#CC4=C5C=CC=CN5NN4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H26F3N7O/c1-35-10-12-36(13-11-35)18-20-6-7-22(15-23(20)27(28,29)30)32-26(38)21-14-19(16-31-17-21)5-8-24-25-4-2-3-9-37(25)34-33-24/h2-4,6-7,9,14-17,33-34H,10-13,18H2,1H3,(H,32,38)
• InChIKey: DSEMVDGBZICYAQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 75.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 146476058) is 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#CC4=C5C=CC=CN5NN4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is DSEMVDGBZICYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-35-10-12-36(13-11-35)18-20-6-7-22(15-23(20)27(28,29)30)32-26(38)21-14-19(16-31-17-21)5-8-24-25-4-2-3-9-37(25)34-33-24/h2-4,6-7,9,14-17,33-34H,10-13,18H2,1H3,(H,32,38).

What are the key properties of 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,2-dihydrotriazolo[1,5-a]pyridin-3-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 146476058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).