5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid

C34H33F3N4O5 — CID 118600403

IUPAC5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cn2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H33F3N4O5/c1-19-12-22(14-24(13-19)34(35,36)37)31-20(2)41(33(44)46-31)18-27-25(7-9-30(38-27)40-10-5-11-40)26-15-21(6-8-29(26)45-4)28-16-23(32(42)43)17-39(28)3/h6-9,12-17,20,31H,5,10-11,18H2,1-4H3,(H,42,43)/t20-,31-/m0/s1
InChIKeyDWAIPIYYHXGCDS-GEFUHLBYSA-N
MW634.66 g/mol
LogP7.08
Rot. Bonds8

About 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid

5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid (PubChem CID 118600403) has the molecular formula C34H33F3N4O5 and a molecular weight of 634.66 g/mol. Its IUPAC name is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid
PubChem CID118600403
Molecular FormulaC34H33F3N4O5
Molecular Weight634.66 g/mol
Exact Mass634.24
IUPAC Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cn2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H33F3N4O5/c1-19-12-22(14-24(13-19)34(35,36)37)31-20(2)41(33(44)46-31)18-27-25(7-9-30(38-27)40-10-5-11-40)26-15-21(6-8-29(26)45-4)28-16-23(32(42)43)17-39(28)3/h6-9,12-17,20,31H,5,10-11,18H2,1-4H3,(H,42,43)/t20-,31-/m0/s1
InChIKeyDWAIPIYYHXGCDS-GEFUHLBYSA-N
XLogP7.08
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid?
The IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid (CID 118600403) is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)cn2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid?
The InChIKey is DWAIPIYYHXGCDS-GEFUHLBYSA-N. The full InChI is InChI=1S/C34H33F3N4O5/c1-19-12-22(14-24(13-19)34(35,36)37)31-20(2)41(33(44)46-31)18-27-25(7-9-30(38-27)40-10-5-11-40)26-15-21(6-8-29(26)45-4)28-16-23(32(42)43)17-39(28)3/h6-9,12-17,20,31H,5,10-11,18H2,1-4H3,(H,42,43)/t20-,31-/m0/s1.
What are the key properties of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid?
5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 634.66 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 118600403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).