5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid

C33H26ClF6N5O5 — CID 118600477

IUPAC5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1c(F)cc(-c2ncc(C(=O)O)cc2Cl)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H26ClF6N5O5/c1-15-4-18(6-20(5-15)33(38,39)40)27-16(2)45(31(48)50-27)12-25-22(11-42-30(43-25)44-13-32(36,37)14-44)21-7-17(9-24(35)28(21)49-3)26-23(34)8-19(10-41-26)29(46)47/h4-11,16,27H,12-14H2,1-3H3,(H,46,47)/t16-,27-/m0/s1
InChIKeyMEPONYSHPYCJJP-OQRWROFFSA-N
MW722.04 g/mol
LogP7.57
Rot. Bonds8

About 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid

5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid (PubChem CID 118600477) has the molecular formula C33H26ClF6N5O5 and a molecular weight of 722.04 g/mol. Its IUPAC name is 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid
PubChem CID118600477
Molecular FormulaC33H26ClF6N5O5
Molecular Weight722.04 g/mol
Exact Mass721.15
IUPAC Name5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid
SMILESCOc1c(F)cc(-c2ncc(C(=O)O)cc2Cl)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C33H26ClF6N5O5/c1-15-4-18(6-20(5-15)33(38,39)40)27-16(2)45(31(48)50-27)12-25-22(11-42-30(43-25)44-13-32(36,37)14-44)21-7-17(9-24(35)28(21)49-3)26-23(34)8-19(10-41-26)29(46)47/h4-11,16,27H,12-14H2,1-3H3,(H,46,47)/t16-,27-/m0/s1
InChIKeyMEPONYSHPYCJJP-OQRWROFFSA-N
XLogP7.57
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.04
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid (CID 118600477) is 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid is COc1c(F)cc(-c2ncc(C(=O)O)cc2Cl)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid?
The InChIKey is MEPONYSHPYCJJP-OQRWROFFSA-N. The full InChI is InChI=1S/C33H26ClF6N5O5/c1-15-4-18(6-20(5-15)33(38,39)40)27-16(2)45(31(48)50-27)12-25-22(11-42-30(43-25)44-13-32(36,37)14-44)21-7-17(9-24(35)28(21)49-3)26-23(34)8-19(10-41-26)29(46)47/h4-11,16,27H,12-14H2,1-3H3,(H,46,47)/t16-,27-/m0/s1.
What are the key properties of 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid?
5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid has a molecular weight of 722.04 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118600477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).