4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C29H30F4N6O4 — CID 175541914

About 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 175541914) has the molecular formula C29H30F4N6O4 and a molecular weight of 602.59 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 175541914
• Molecular Formula: C29H30F4N6O4
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.23
• IUPAC Name: 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCNCC4C4COC4)c(C(F)(F)F)c3)c(F)c2)ccn1
• InChI: InChI=1S/C29H30F4N6O4/c1-34-27(40)25-12-21(6-7-36-25)43-20-4-5-24(23(30)11-20)38-28(41)37-19-3-2-17(22(10-19)29(31,32)33)14-39-9-8-35-13-26(39)18-15-42-16-18/h2-7,10-12,18,26,35H,8-9,13-16H2,1H3,(H,34,40)(H2,37,38,41)
• InChIKey: QMSHMDXVIXUPOP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 116.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 175541914) is 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

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

The canonical SMILES for 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCNCC4C4COC4)c(C(F)(F)F)c3)c(F)c2)ccn1.

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

The InChIKey is QMSHMDXVIXUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O4/c1-34-27(40)25-12-21(6-7-36-25)43-20-4-5-24(23(30)11-20)38-28(41)37-19-3-2-17(22(10-19)29(31,32)33)14-39-9-8-35-13-26(39)18-15-42-16-18/h2-7,10-12,18,26,35H,8-9,13-16H2,1H3,(H,34,40)(H2,37,38,41).

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

4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 602.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[[4-[[2-(oxetan-3-yl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 175541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).