(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H27F7N6O3S — CID 71812193

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2sc(C)nc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H27F7N6O3S/c1-14-26(48-16(3)41-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)42-24(23)13-44-15(2)25(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,25H,11-13H2,1-4H3/t15-,25-/m0/s1
InChIKeyQJDLDODDJKTJEY-MQNRADLISA-N
MW696.65 g/mol
LogP7.57
Rot. Bonds7

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 71812193) has the molecular formula C31H27F7N6O3S and a molecular weight of 696.65 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID71812193
Molecular FormulaC31H27F7N6O3S
Molecular Weight696.65 g/mol
Exact Mass696.18
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2sc(C)nc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H27F7N6O3S/c1-14-26(48-16(3)41-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)42-24(23)13-44-15(2)25(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,25H,11-13H2,1-4H3/t15-,25-/m0/s1
InChIKeyQJDLDODDJKTJEY-MQNRADLISA-N
XLogP7.57
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 71812193) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ncc(-c2sc(C)nc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is QJDLDODDJKTJEY-MQNRADLISA-N. The full InChI is InChI=1S/C31H27F7N6O3S/c1-14-26(48-16(3)41-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)42-24(23)13-44-15(2)25(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,25H,11-13H2,1-4H3/t15-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 696.65 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71812193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).