1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

C23H20F7N5O3 — CID 139367766

About 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide

1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (PubChem CID 139367766) has the molecular formula C23H20F7N5O3 and a molecular weight of 547.43 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 139367766
• Molecular Formula: C23H20F7N5O3
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.15
• IUPAC Name: 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cn(-c2ncc(F)cc2F)c2nc(N3CCC[C@@H]3CO)ccc2c1=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H20F7N5O3/c1-11(22(26,27)23(28,29)30)32-21(38)15-9-35(20-16(25)7-12(24)8-31-20)19-14(18(15)37)4-5-17(33-19)34-6-2-3-13(34)10-36/h4-5,7-9,11,13,36H,2-3,6,10H2,1H3,(H,32,38)/t11?,13-/m1/s1
• InChIKey: ZIPIPPMJVNQARC-GLGOKHISSA-N
• XLogP: 3.34
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide (CID 139367766) is 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is CC(NC(=O)c1cn(-c2ncc(F)cc2F)c2nc(N3CCC[C@@H]3CO)ccc2c1=O)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is ZIPIPPMJVNQARC-GLGOKHISSA-N. The full InChI is InChI=1S/C23H20F7N5O3/c1-11(22(26,27)23(28,29)30)32-21(38)15-9-35(20-16(25)7-12(24)8-31-20)19-14(18(15)37)4-5-17(33-19)34-6-2-3-13(34)10-36/h4-5,7-9,11,13,36H,2-3,6,10H2,1H3,(H,32,38)/t11?,13-/m1/s1.

What are the key properties of 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide?

1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 547.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-difluoro-2-pyridinyl)-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 139367766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).