3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C27H22F4N6O2 — CID 118393706

About 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 118393706) has the molecular formula C27H22F4N6O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• PubChem CID: 118393706
• Molecular Formula: C27H22F4N6O2
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
• SMILES: Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCN(C(N)=O)C4)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C27H22F4N6O2/c1-36-9-7-22(35-36)17-12-18(20(28)13-19(17)27(29,30)31)25(38)34-23-11-16-14-37(26(32)39)10-8-21(16)33-24(23)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10,14H2,1H3,(H2,32,39)(H,34,38)
• InChIKey: XXAZNUDCXFTURA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 118393706) is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

What is the SMILES notation for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The canonical SMILES for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is Cn1ccc(-c2cc(C(=O)Nc3cc4c(nc3-c3ccccc3)CCN(C(N)=O)C4)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

The InChIKey is XXAZNUDCXFTURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-36-9-7-22(35-36)17-12-18(20(28)13-19(17)27(29,30)31)25(38)34-23-11-16-14-37(26(32)39)10-8-21(16)33-24(23)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10,14H2,1H3,(H2,32,39)(H,34,38).

What are the key properties of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?

3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 538.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 118393706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).