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

C34H28F6N4O5 — CID 88583023

IUPAC5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H28F6N4O5/c1-18-30(21-12-22(33(35,36)37)15-23(13-21)34(38,39)40)49-32(47)44(18)17-27-24(6-9-29(42-27)43-10-3-11-43)25-14-19(5-8-28(25)48-2)20-4-7-26(31(45)46)41-16-20/h4-9,12-16,18,30H,3,10-11,17H2,1-2H3,(H,45,46)/t18-,30-/m0/s1
InChIKeyVDIAAQZFPHTHCT-PBYQXAPXSA-N
MW686.61 g/mol
LogP7.85
Rot. Bonds8

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

5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (PubChem CID 88583023) has the molecular formula C34H28F6N4O5 and a molecular weight of 686.61 g/mol. Its IUPAC name is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
PubChem CID88583023
Molecular FormulaC34H28F6N4O5
Molecular Weight686.61 g/mol
Exact Mass686.20
IUPAC Name5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H28F6N4O5/c1-18-30(21-12-22(33(35,36)37)15-23(13-21)34(38,39)40)49-32(47)44(18)17-27-24(6-9-29(42-27)43-10-3-11-43)25-14-19(5-8-28(25)48-2)20-4-7-26(31(45)46)41-16-20/h4-9,12-16,18,30H,3,10-11,17H2,1-2H3,(H,45,46)/t18-,30-/m0/s1
InChIKeyVDIAAQZFPHTHCT-PBYQXAPXSA-N
XLogP7.85
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.61
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid (CID 88583023) is 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is VDIAAQZFPHTHCT-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H28F6N4O5/c1-18-30(21-12-22(33(35,36)37)15-23(13-21)34(38,39)40)49-32(47)44(18)17-27-24(6-9-29(42-27)43-10-3-11-43)25-14-19(5-8-28(25)48-2)20-4-7-26(31(45)46)41-16-20/h4-9,12-16,18,30H,3,10-11,17H2,1-2H3,(H,45,46)/t18-,30-/m0/s1.
What are the key properties of 5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid?
5-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 686.61 g/mol, XLogP of 7.85, 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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 88583023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).