N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

C28H26F4N4O4 — CID 129271941

About N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271941) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 129271941
• Molecular Formula: C28H26F4N4O4
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)[C@H]1CCOCC[C@@H]1C(=O)N2CCO
• InChI: InChI=1S/C28H26F4N4O4/c1-15-2-3-17(35-26(38)20-4-7-33-24(23(20)29)28(30,31)32)13-21(15)16-12-22-18-5-10-40-11-6-19(18)27(39)36(8-9-37)25(22)34-14-16/h2-4,7,12-14,18-19,37H,5-6,8-11H2,1H3,(H,35,38)/t18-,19-/m0/s1
• InChIKey: VMOIZCYIXLMBFJ-OALUTQOASA-N
• XLogP: 4.71
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271941) is N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2F)cc1-c1cnc2c(c1)[C@H]1CCOCC[C@@H]1C(=O)N2CCO.

What is the InChIKey of N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is VMOIZCYIXLMBFJ-OALUTQOASA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-15-2-3-17(35-26(38)20-4-7-33-24(23(20)29)28(30,31)32)13-21(15)16-12-22-18-5-10-40-11-6-19(18)27(39)36(8-9-37)25(22)34-14-16/h2-4,7,12-14,18-19,37H,5-6,8-11H2,1H3,(H,35,38)/t18-,19-/m0/s1.

What are the key properties of N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 558.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5aS,11bS)-7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-4-methylphenyl]-3-fluoro-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).