4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C27H18F5N5O4 — CID 58263834

About 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58263834) has the molecular formula C27H18F5N5O4 and a molecular weight of 571.46 g/mol. Its IUPAC name is 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 58263834
• Molecular Formula: C27H18F5N5O4
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.13
• IUPAC Name: 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(=O)c4c(F)ccnc4F)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C27H18F5N5O4/c1-33-25(39)21-13-17(8-10-34-21)41-16-5-2-14(3-6-16)36-26(40)37-15-4-7-18(19(12-15)27(30,31)32)23(38)22-20(28)9-11-35-24(22)29/h2-13H,1H3,(H,33,39)(H2,36,37,40)
• InChIKey: SSGWFGULZODUSW-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 58263834) is 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C(=O)c4c(F)ccnc4F)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is SSGWFGULZODUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N5O4/c1-33-25(39)21-13-17(8-10-34-21)41-16-5-2-14(3-6-16)36-26(40)37-15-4-7-18(19(12-15)27(30,31)32)23(38)22-20(28)9-11-35-24(22)29/h2-13H,1H3,(H,33,39)(H2,36,37,40).

What are the key properties of 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?

4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 571.46 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58263834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).