1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

C21H18F5N5O3 — CID 134181772

About 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide

1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 134181772) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134181772
• Molecular Formula: C21H18F5N5O3
• Molecular Weight: 483.40 g/mol
• Exact Mass: 483.13
• IUPAC Name: 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide
• SMILES: CC[C@H](NC(=O)c1cn(-c2ncc(F)cc2F)c2nc(N3CC(O)C3)ccc2c1=O)C(F)(F)F
• InChI: InChI=1S/C21H18F5N5O3/c1-2-15(21(24,25)26)28-20(34)13-9-31(19-14(23)5-10(22)6-27-19)18-12(17(13)33)3-4-16(29-18)30-7-11(32)8-30/h3-6,9,11,15,32H,2,7-8H2,1H3,(H,28,34)/t15-/m0/s1
• InChIKey: FXCOFBBKYVQPIZ-HNNXBMFYSA-N
• XLogP: 2.31
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide (CID 134181772) is 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is CC[C@H](NC(=O)c1cn(-c2ncc(F)cc2F)c2nc(N3CC(O)C3)ccc2c1=O)C(F)(F)F.

What is the InChIKey of 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

The InChIKey is FXCOFBBKYVQPIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18F5N5O3/c1-2-15(21(24,25)26)28-20(34)13-9-31(19-14(23)5-10(22)6-27-19)18-12(17(13)33)3-4-16(29-18)30-7-11(32)8-30/h3-6,9,11,15,32H,2,7-8H2,1H3,(H,28,34)/t15-/m0/s1.

What are the key properties of 1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide?

1-(3,5-difluoro-2-pyridinyl)-7-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 2.31, 5 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-(3-hydroxyazetidin-1-yl)-4-oxo-N-[(2S)-1,1,1-trifluorobutan-2-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).