methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C35H30F7N5O5 — CID 90009155

IUPACmethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C35H30F7N5O5/c1-17-7-19(31(48)51-4)5-6-25(17)21-10-26(30(50-3)43-12-21)27-13-44-32(46-14-24(36)15-46)45-28(27)16-47-18(2)29(52-33(47)49)20-8-22(34(37,38)39)11-23(9-20)35(40,41)42/h5-13,18,24,29H,14-16H2,1-4H3/t18-,29-/m0/s1
InChIKeyIAWVRINEPUTHIJ-YRVHBCJASA-N
MW733.64 g/mol
LogP7.59
Rot. Bonds8

About methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 90009155) has the molecular formula C35H30F7N5O5 and a molecular weight of 733.64 g/mol. Its IUPAC name is methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID90009155
Molecular FormulaC35H30F7N5O5
Molecular Weight733.64 g/mol
Exact Mass733.21
IUPAC Namemethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C35H30F7N5O5/c1-17-7-19(31(48)51-4)5-6-25(17)21-10-26(30(50-3)43-12-21)27-13-44-32(46-14-24(36)15-46)45-28(27)16-47-18(2)29(52-33(47)49)20-8-22(34(37,38)39)11-23(9-20)35(40,41)42/h5-13,18,24,29H,14-16H2,1-4H3/t18-,29-/m0/s1
InChIKeyIAWVRINEPUTHIJ-YRVHBCJASA-N
XLogP7.59
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.64
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 90009155) is methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1.
What is the InChIKey of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is IAWVRINEPUTHIJ-YRVHBCJASA-N. The full InChI is InChI=1S/C35H30F7N5O5/c1-17-7-19(31(48)51-4)5-6-25(17)21-10-26(30(50-3)43-12-21)27-13-44-32(46-14-24(36)15-46)45-28(27)16-47-18(2)29(52-33(47)49)20-8-22(34(37,38)39)11-23(9-20)35(40,41)42/h5-13,18,24,29H,14-16H2,1-4H3/t18-,29-/m0/s1.
What are the key properties of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 733.64 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 90009155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).