4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide

C27H20F3N7O3 — CID 171514837

About 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide

4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide (PubChem CID 171514837) has the molecular formula C27H20F3N7O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide
• PubChem CID: 171514837
• Molecular Formula: C27H20F3N7O3
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.16
• IUPAC Name: 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide
• SMILES: CON(C)C(=O)c1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
• InChI: InChI=1S/C27H20F3N7O3/c1-35-14-32-34-24(35)17-8-7-15(12-31)9-19(17)16-10-22(26(39)36(2)40-3)33-23(11-16)37-13-20-18(25(37)38)5-4-6-21(20)27(28,29)30/h4-11,14H,13H2,1-3H3
• InChIKey: QFODRZICIBERPO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide (CID 171514837) is 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide is CON(C)C(=O)c1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.

What is the InChIKey of 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide?

The InChIKey is QFODRZICIBERPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N7O3/c1-35-14-32-34-24(35)17-8-7-15(12-31)9-19(17)16-10-22(26(39)36(2)40-3)33-23(11-16)37-13-20-18(25(37)38)5-4-6-21(20)27(28,29)30/h4-11,14H,13H2,1-3H3.

What are the key properties of 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide?

4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171514837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).