1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

C23H19F5N4O4 — CID 135354921

About 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 135354921) has the molecular formula C23H19F5N4O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 135354921
• Molecular Formula: C23H19F5N4O4
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• SMILES: CCC(NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N3CCC(O)C3=O)ccc2c1=O)C(F)(F)F
• InChI: InChI=1S/C23H19F5N4O4/c1-2-16(23(26,27)28)29-21(35)12-10-32(18-13(24)4-3-5-14(18)25)20-11(19(12)34)6-7-17(30-20)31-9-8-15(33)22(31)36/h3-7,10,15-16,33H,2,8-9H2,1H3,(H,29,35)
• InChIKey: RSEIOGFYIXKGDE-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (CID 135354921) is 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is CCC(NC(=O)c1cn(-c2c(F)cccc2F)c2nc(N3CCC(O)C3=O)ccc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is RSEIOGFYIXKGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O4/c1-2-16(23(26,27)28)29-21(35)12-10-32(18-13(24)4-3-5-14(18)25)20-11(19(12)34)6-7-17(30-20)31-9-8-15(33)22(31)36/h3-7,10,15-16,33H,2,8-9H2,1H3,(H,29,35).

What are the key properties of 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 510.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-7-(3-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135354921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).