[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone

C25H30F3N3O7 — CID 123860930

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone (PubChem CID 123860930) has the molecular formula C25H30F3N3O7 and a molecular weight of 541.52 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone
• PubChem CID: 123860930
• Molecular Formula: C25H30F3N3O7
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.20
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone
• SMILES: COC1OC(CO)C(O)C(O)C1NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1
• InChI: InChI=1S/C25H30F3N3O7/c1-12-3-6-16(15(27)7-12)30-19-13(4-5-14(26)18(19)28)23(35)31-10-25(36,11-31)9-29-20-22(34)21(33)17(8-32)38-24(20)37-2/h3-7,17,20-22,24,29-30,32-34,36H,8-11H2,1-2H3
• InChIKey: QOCLEDRIZAWCCM-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 143.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone (CID 123860930) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone is COC1OC(CO)C(O)C(O)C1NCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(C)cc2F)C1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone?

The InChIKey is QOCLEDRIZAWCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O7/c1-12-3-6-16(15(27)7-12)30-19-13(4-5-14(26)18(19)28)23(35)31-10-25(36,11-31)9-29-20-22(34)21(33)17(8-32)38-24(20)37-2/h3-7,17,20-22,24,29-30,32-34,36H,8-11H2,1-2H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone has a molecular weight of 541.52 g/mol, XLogP of 0.39, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]methyl]-3-hydroxyazetidin-1-yl]methanone is sourced from PubChem (CID 123860930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).