methyl 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]pyrazine-2-carboxylate

C34H29F6N5O5 — CID 56969836

IUPACmethyl 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]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)cn1
InChIInChI=1S/C34H29F6N5O5/c1-18-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)50-32(47)45(18)17-27-23(6-8-29(43-27)44-9-4-10-44)24-13-19(5-7-28(24)48-2)25-15-42-26(16-41-25)31(46)49-3/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3/t18-,30-/m0/s1
InChIKeyJDDZWTWNAQSXGL-PBYQXAPXSA-N
MW701.62 g/mol
LogP7.33
Rot. Bonds8

About methyl 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]pyrazine-2-carboxylate

methyl 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]pyrazine-2-carboxylate (PubChem CID 56969836) has the molecular formula C34H29F6N5O5 and a molecular weight of 701.62 g/mol. Its IUPAC name is methyl 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]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]pyrazine-2-carboxylate
PubChem CID56969836
Molecular FormulaC34H29F6N5O5
Molecular Weight701.62 g/mol
Exact Mass701.21
IUPAC Namemethyl 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]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)cn1
InChIInChI=1S/C34H29F6N5O5/c1-18-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)50-32(47)45(18)17-27-23(6-8-29(43-27)44-9-4-10-44)24-13-19(5-7-28(24)48-2)25-15-42-26(16-41-25)31(46)49-3/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3/t18-,30-/m0/s1
InChIKeyJDDZWTWNAQSXGL-PBYQXAPXSA-N
XLogP7.33
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.62
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 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]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]pyrazine-2-carboxylate?
The IUPAC name of methyl 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]pyrazine-2-carboxylate (CID 56969836) is methyl 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]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 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]pyrazine-2-carboxylate?
The canonical SMILES for methyl 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]pyrazine-2-carboxylate is COC(=O)c1cnc(-c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)cn1.
What is the InChIKey of methyl 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]pyrazine-2-carboxylate?
The InChIKey is JDDZWTWNAQSXGL-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H29F6N5O5/c1-18-30(20-11-21(33(35,36)37)14-22(12-20)34(38,39)40)50-32(47)45(18)17-27-23(6-8-29(43-27)44-9-4-10-44)24-13-19(5-7-28(24)48-2)25-15-42-26(16-41-25)31(46)49-3/h5-8,11-16,18,30H,4,9-10,17H2,1-3H3/t18-,30-/m0/s1.
What are the key properties of methyl 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]pyrazine-2-carboxylate?
methyl 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]pyrazine-2-carboxylate has a molecular weight of 701.62 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]pyrazine-2-carboxylate is sourced from PubChem (CID 56969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).