1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

C23H20ClF5N4O3 — CID 156509184

About 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 156509184) has the molecular formula C23H20ClF5N4O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 156509184
• Molecular Formula: C23H20ClF5N4O3
• Molecular Weight: 530.88 g/mol
• Exact Mass: 530.11
• IUPAC Name: 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CC(C)(NC(=O)c1cn(-c2c(F)cc(F)cc2Cl)c2nc(N3CC[C@H](O)C3)c(F)cc2c1=O)C(F)F
• InChI: InChI=1S/C23H20ClF5N4O3/c1-23(2,22(28)29)31-21(36)13-9-33(17-14(24)5-10(25)6-15(17)26)19-12(18(13)35)7-16(27)20(30-19)32-4-3-11(34)8-32/h5-7,9,11,22,34H,3-4,8H2,1-2H3,(H,31,36)/t11-/m0/s1
• InChIKey: TYKJYVIOZKZNGK-NSHDSACASA-N
• XLogP: 3.80
• TPSA: 87.46 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	530.88
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 156509184) is 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(NC(=O)c1cn(-c2c(F)cc(F)cc2Cl)c2nc(N3CC[C@H](O)C3)c(F)cc2c1=O)C(F)F.

What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is TYKJYVIOZKZNGK-NSHDSACASA-N. The full InChI is InChI=1S/C23H20ClF5N4O3/c1-23(2,22(28)29)31-21(36)13-9-33(17-14(24)5-10(25)6-15(17)26)19-12(18(13)35)7-16(27)20(30-19)32-4-3-11(34)8-32/h5-7,9,11,22,34H,3-4,8H2,1-2H3,(H,31,36)/t11-/m0/s1.

What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?

1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 530.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-4,6-difluorophenyl)-N-(1,1-difluoro-2-methylpropan-2-yl)-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 156509184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).