N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C28H23ClF3N5O2 — CID 118393233

About N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393233) has the molecular formula C28H23ClF3N5O2 and a molecular weight of 553.97 g/mol. Its IUPAC name is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118393233
• Molecular Formula: C28H23ClF3N5O2
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: CC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3Cl)cc2C1
• InChI: InChI=1S/C28H23ClF3N5O2/c1-16(38)37-11-9-23-18(15-37)12-25(26(33-23)17-6-4-3-5-7-17)34-27(39)20-13-19(24-8-10-36(2)35-24)21(14-22(20)29)28(30,31)32/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,34,39)
• InChIKey: SVGYKYVOBLISPM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393233) is N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CC(=O)N1CCc2nc(-c3ccccc3)c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3Cl)cc2C1.

What is the InChIKey of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is SVGYKYVOBLISPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O2/c1-16(38)37-11-9-23-18(15-37)12-25(26(33-23)17-6-4-3-5-7-17)34-27(39)20-13-19(24-8-10-36(2)35-24)21(14-22(20)29)28(30,31)32/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,34,39).

What are the key properties of N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 553.97 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-2-chloro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).