[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone

C23H21F3N4O2 — CID 123973130

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone (PubChem CID 123973130) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
• PubChem CID: 123973130
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
• SMILES: Cc1ccc(Nc2c(C(=O)N3CC(O)(CNc4ccccn4)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C23H21F3N4O2/c1-14-5-8-18(17(25)10-14)29-21-15(6-7-16(24)20(21)26)22(31)30-12-23(32,13-30)11-28-19-4-2-3-9-27-19/h2-10,29,32H,11-13H2,1H3,(H,27,28)
• InChIKey: NWFISRKGYLSBHQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone (CID 123973130) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)(CNc4ccccn4)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The InChIKey is NWFISRKGYLSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-5-8-18(17(25)10-14)29-21-15(6-7-16(24)20(21)26)22(31)30-12-23(32,13-30)11-28-19-4-2-3-9-27-19/h2-10,29,32H,11-13H2,1H3,(H,27,28).

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 442.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 123973130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).