2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

C19H20F3N3O3 — CID 90074936

About 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 90074936) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
• PubChem CID: 90074936
• Molecular Formula: C19H20F3N3O3
• Molecular Weight: 395.38 g/mol
• Exact Mass: 395.15
• IUPAC Name: 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
• SMILES: O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3(O)CNC3)nc2)cc1)C(F)F
• InChI: InChI=1S/C19H20F3N3O3/c20-7-14(25-18(27)17(21)22)16(26)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(28)9-23-10-19/h1-6,8,14,16-17,23,26,28H,7,9-10H2,(H,25,27)/t14-,16+/m1/s1
• InChIKey: BALAZWUKYLPMDX-ZBFHGGJFSA-N
• XLogP: 1.29
• TPSA: 94.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.38
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The IUPAC name of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 90074936) is 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

What is the SMILES notation for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The canonical SMILES for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccc(C3(O)CNC3)nc2)cc1)C(F)F.

What is the InChIKey of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The InChIKey is BALAZWUKYLPMDX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-7-14(25-18(27)17(21)22)16(26)12-3-1-11(2-4-12)13-5-6-15(24-8-13)19(28)9-23-10-19/h1-6,8,14,16-17,23,26,28H,7,9-10H2,(H,25,27)/t14-,16+/m1/s1.

What are the key properties of 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?

2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 395.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90074936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).