4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C₃₄H₃₀F₃N₃O₅ — CID 56968297

About 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 56968297) has the molecular formula C₃₄H₃₀F₃N₃O₅ and a molecular weight of 617.62 g/mol. Its IUPAC name is 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 56968297
• Molecular Formula: C₃₄H₃₀F₃N₃O₅
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.21
• IUPAC Name: 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C
• InChI: InChI=1S/C34H30F3N3O5/c1-18-11-20(33(41)42)5-6-24(18)26-15-27(30(44-3)16-28(26)37)25-7-8-31(39-9-4-10-39)38-29(25)17-40-19(2)32(45-34(40)43)21-12-22(35)14-23(36)13-21/h5-8,11-16,19,32H,4,9-10,17H2,1-3H3,(H,41,42)/t19-,32-/m0/s1
• InChIKey: KOBQBHIXXIRFJI-GTJUCTONSA-N
• XLogP: 7.14
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 56968297) is 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(F)cc(F)c2)[C@@H]1C.

What is the InChIKey of 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?

The InChIKey is KOBQBHIXXIRFJI-GTJUCTONSA-N. The full InChI is InChI=1S/C34H30F3N3O5/c1-18-11-20(33(41)42)5-6-24(18)26-15-27(30(44-3)16-28(26)37)25-7-8-31(39-9-4-10-39)38-29(25)17-40-19(2)32(45-34(40)43)21-12-22(35)14-23(36)13-21/h5-8,11-16,19,32H,4,9-10,17H2,1-3H3,(H,41,42)/t19-,32-/m0/s1.

What are the key properties of 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?

4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 617.62 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 56968297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56968297 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.