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]-1-methylpyrrole-3-carboxylic acid

C34H30F6N4O5 — CID 56968953

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]-1-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cn2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H30F6N4O5/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)49-32(47)44(18)17-26-24(6-8-29(41-26)43-9-4-10-43)25-13-19(5-7-28(25)48-3)27-14-21(31(45)46)16-42(27)2/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3,(H,45,46)/t18-,30-/m0/s1
InChIKeySFMMLKDZAWGSRC-PBYQXAPXSA-N
MW688.63 g/mol
LogP7.79
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]-1-methylpyrrole-3-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]-1-methylpyrrole-3-carboxylic acid (PubChem CID 56968953) has the molecular formula C34H30F6N4O5 and a molecular weight of 688.63 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]-1-methylpyrrole-3-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]-1-methylpyrrole-3-carboxylic acid
PubChem CID56968953
Molecular FormulaC34H30F6N4O5
Molecular Weight688.63 g/mol
Exact Mass688.21
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]-1-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cn2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C34H30F6N4O5/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)49-32(47)44(18)17-26-24(6-8-29(41-26)43-9-4-10-43)25-13-19(5-7-28(25)48-3)27-14-21(31(45)46)16-42(27)2/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3,(H,45,46)/t18-,30-/m0/s1
InChIKeySFMMLKDZAWGSRC-PBYQXAPXSA-N
XLogP7.79
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 57.79
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]-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-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)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-1-methylpyrrole-3-carboxylic acid (CID 56968953) 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]-1-methylpyrrole-3-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]-1-methylpyrrole-3-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]-1-methylpyrrole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)cn2C)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]-1-methylpyrrole-3-carboxylic acid?
The InChIKey is SFMMLKDZAWGSRC-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H30F6N4O5/c1-18-30(20-11-22(33(35,36)37)15-23(12-20)34(38,39)40)49-32(47)44(18)17-26-24(6-8-29(41-26)43-9-4-10-43)25-13-19(5-7-28(25)48-3)27-14-21(31(45)46)16-42(27)2/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3,(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]-1-methylpyrrole-3-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]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 688.63 g/mol, XLogP of 7.79, 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]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 56968953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).