2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid

C35H34F6N4O5 — CID 126691625

IUPAC2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid
SMILESCOc1ccc(C2C(C)C=C(C(=O)O)N2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H34F6N4O5/c1-18-12-27(32(46)47)43(3)30(18)20-6-8-28(49-4)25(15-20)24-7-9-29(44-10-5-11-44)42-26(24)17-45-19(2)31(50-33(45)48)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,18-19,30-31H,5,10-11,17H2,1-4H3,(H,46,47)/t18?,19-,30?,31-/m0/s1
InChIKeyICXFTEPRZPSMKQ-DHIMILFESA-N
MW704.67 g/mol
LogP7.68
Rot. Bonds8

About 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid

2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 126691625) has the molecular formula C35H34F6N4O5 and a molecular weight of 704.67 g/mol. Its IUPAC name is 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID126691625
Molecular FormulaC35H34F6N4O5
Molecular Weight704.67 g/mol
Exact Mass704.24
IUPAC Name2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid
SMILESCOc1ccc(C2C(C)C=C(C(=O)O)N2C)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H34F6N4O5/c1-18-12-27(32(46)47)43(3)30(18)20-6-8-28(49-4)25(15-20)24-7-9-29(44-10-5-11-44)42-26(24)17-45-19(2)31(50-33(45)48)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,18-19,30-31H,5,10-11,17H2,1-4H3,(H,46,47)/t18?,19-,30?,31-/m0/s1
InChIKeyICXFTEPRZPSMKQ-DHIMILFESA-N
XLogP7.68
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid (CID 126691625) is 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid is COc1ccc(C2C(C)C=C(C(=O)O)N2C)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 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is ICXFTEPRZPSMKQ-DHIMILFESA-N. The full InChI is InChI=1S/C35H34F6N4O5/c1-18-12-27(32(46)47)43(3)30(18)20-6-8-28(49-4)25(15-20)24-7-9-29(44-10-5-11-44)42-26(24)17-45-19(2)31(50-33(45)48)21-13-22(34(36,37)38)16-23(14-21)35(39,40)41/h6-9,12-16,18-19,30-31H,5,10-11,17H2,1-4H3,(H,46,47)/t18?,19-,30?,31-/m0/s1.
What are the key properties of 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid?
2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 704.67 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1,3-dimethyl-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 126691625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).