1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C25H19ClF3N3O2 — CID 177192326

About 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192326) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 177192326
• Molecular Formula: C25H19ClF3N3O2
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.11
• IUPAC Name: 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: Fc1cccc(Cl)c1F.NC(=O)c1nccc2[nH]c([C@H]3CCc4ccc(F)cc4C3)cc(=O)c12
• InChI: InChI=1S/C19H16FN3O2.C6H3ClF2/c20-13-4-3-10-1-2-11(7-12(10)8-13)15-9-16(24)17-14(23-15)5-6-22-18(17)19(21)25;7-4-2-1-3-5(8)6(4)9/h3-6,8-9,11H,1-2,7H2,(H2,21,25)(H,23,24);1-3H/t11-;/m0./s1
• InChIKey: KRBYGXHATRRUCN-MERQFXBCSA-N
• XLogP: 5.05
• TPSA: 88.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192326) is 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Fc1cccc(Cl)c1F.NC(=O)c1nccc2[nH]c([C@H]3CCc4ccc(F)cc4C3)cc(=O)c12.

What is the InChIKey of 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is KRBYGXHATRRUCN-MERQFXBCSA-N. The full InChI is InChI=1S/C19H16FN3O2.C6H3ClF2/c20-13-4-3-10-1-2-11(7-12(10)8-13)15-9-16(24)17-14(23-15)5-6-22-18(17)19(21)25;7-4-2-1-3-5(8)6(4)9/h3-6,8-9,11H,1-2,7H2,(H2,21,25)(H,23,24);1-3H/t11-;/m0./s1.

What are the key properties of 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?

1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 485.89 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2,3-difluorobenzene;2-[(2S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).