4-[5-[6-(azetidin-1-yl)-2-[[(4S)-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 126692122

IUPAC4-[5-[6-(azetidin-1-yl)-2-[[(4S)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cc(F)cc(F)c2)[C@@H]1C
InChIInChI=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
InChIKeyKOBQBHIXXIRFJI-LSJBEEMESA-N
MW617.62 g/mol
LogP7.14
Rot. Bonds8

About 4-[5-[6-(azetidin-1-yl)-2-[[(4S)-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)-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 126692122) 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)-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 Name4-[5-[6-(azetidin-1-yl)-2-[[(4S)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID126692122
Molecular FormulaC34H30F3N3O5
Molecular Weight617.62 g/mol
Exact Mass617.21
IUPAC Name4-[5-[6-(azetidin-1-yl)-2-[[(4S)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)OC(c2cc(F)cc(F)c2)[C@@H]1C
InChIInChI=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
InChIKeyKOBQBHIXXIRFJI-LSJBEEMESA-N
XLogP7.14
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.62
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-(azetidin-1-yl)-2-[[(4S)-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)-5-(3,5-difluorophenyl)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 126692122) is 4-[5-[6-(azetidin-1-yl)-2-[[(4S)-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)-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)-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)OC(c2cc(F)cc(F)c2)[C@@H]1C.
What is the InChIKey of 4-[5-[6-(azetidin-1-yl)-2-[[(4S)-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-LSJBEEMESA-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)-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)-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)-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 126692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).