4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide

C32H30F4N6O3 — CID 171481593

About 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide

4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide (PubChem CID 171481593) has the molecular formula C32H30F4N6O3 and a molecular weight of 622.62 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide
• PubChem CID: 171481593
• Molecular Formula: C32H30F4N6O3
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(C(=O)Nc5ccccc5)c4)cc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H30F4N6O3/c1-41-13-15-42(16-14-41)20-21-7-8-23(17-26(21)32(34,35)36)39-31(44)40-28-10-9-24(18-27(28)33)45-25-11-12-37-29(19-25)30(43)38-22-5-3-2-4-6-22/h2-12,17-19H,13-16,20H2,1H3,(H,38,43)(H2,39,40,44)
• InChIKey: UQNOFLQOYRIRSF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide?

The IUPAC name of 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide (CID 171481593) is 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(C(=O)Nc5ccccc5)c4)cc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide?

The InChIKey is UQNOFLQOYRIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O3/c1-41-13-15-42(16-14-41)20-21-7-8-23(17-26(21)32(34,35)36)39-31(44)40-28-10-9-24(18-27(28)33)45-25-11-12-37-29(19-25)30(43)38-22-5-3-2-4-6-22/h2-12,17-19H,13-16,20H2,1H3,(H,38,43)(H2,39,40,44).

What are the key properties of 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide?

4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-phenylpyridine-2-carboxamide is sourced from PubChem (CID 171481593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).