5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C25H22F4N4O — CID 58154959

About 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 58154959) has the molecular formula C25H22F4N4O and a molecular weight of 470.47 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• PubChem CID: 58154959
• Molecular Formula: C25H22F4N4O
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.17
• IUPAC Name: 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
• SMILES: C=C1CCc2cc(Nc3cc(Nc4ccc(F)cc4C(=O)NC)c(C(F)(F)F)cn3)ccc2C1
• InChI: InChI=1S/C25H22F4N4O/c1-14-3-4-16-10-18(7-5-15(16)9-14)32-23-12-22(20(13-31-23)25(27,28)29)33-21-8-6-17(26)11-19(21)24(34)30-2/h5-8,10-13H,1,3-4,9H2,2H3,(H,30,34)(H2,31,32,33)
• InChIKey: NLGKPQSUSRSTAU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The IUPAC name of 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 58154959) is 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

What is the SMILES notation for 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The canonical SMILES for 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is C=C1CCc2cc(Nc3cc(Nc4ccc(F)cc4C(=O)NC)c(C(F)(F)F)cn3)ccc2C1.

What is the InChIKey of 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

The InChIKey is NLGKPQSUSRSTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O/c1-14-3-4-16-10-18(7-5-15(16)9-14)32-23-12-22(20(13-31-23)25(27,28)29)33-21-8-6-17(26)11-19(21)24(34)30-2/h5-8,10-13H,1,3-4,9H2,2H3,(H,30,34)(H2,31,32,33).

What are the key properties of 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?

5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 470.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-2-[[2-[(6-methylidene-7,8-dihydro-5H-naphthalen-2-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 58154959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).