4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide

C30H21F4N7O3 — CID 161181832

About 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 161181832) has the molecular formula C30H21F4N7O3 and a molecular weight of 603.54 g/mol. Its IUPAC name is 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 161181832
• Molecular Formula: C30H21F4N7O3
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.16
• IUPAC Name: 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1
• InChI: InChI=1S/C30H21F4N7O3/c1-35-29(43)25-14-22(7-8-36-25)44-23-10-17(9-20(13-23)30(32,33)34)11-26(42)19-4-6-24(31)18(12-19)3-5-21-15-37-28(41(21)2)27-38-16-39-40-27/h4,6-10,12-16H,11H2,1-2H3,(H,35,43)(H,38,39,40)
• InChIKey: VTAVKIGDPADKPD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (CID 161181832) is 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(CC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1.

What is the InChIKey of 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is VTAVKIGDPADKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4N7O3/c1-35-29(43)25-14-22(7-8-36-25)44-23-10-17(9-20(13-23)30(32,33)34)11-26(42)19-4-6-24(31)18(12-19)3-5-21-15-37-28(41(21)2)27-38-16-39-40-27/h4,6-10,12-16H,11H2,1-2H3,(H,35,43)(H,38,39,40).

What are the key properties of 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?

4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 603.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 161181832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).