5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H27F8N7O3 — CID 123672088

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)n[nH]c2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C31H27F8N7O3/c1-14-24(15(2)44-43-14)18-7-21(26(48-4)40-9-18)22-10-41-27(45-12-29(32,33)13-45)42-23(22)11-46-16(3)25(49-28(46)47)17-5-19(30(34,35)36)8-20(6-17)31(37,38)39/h5-10,16,25H,11-13H2,1-4H3,(H,43,44)
InChIKeyJUYWNUKTJLIULG-UHFFFAOYSA-N
MW697.59 g/mol
LogP7.13
Rot. Bonds7

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123672088) has the molecular formula C31H27F8N7O3 and a molecular weight of 697.59 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID123672088
Molecular FormulaC31H27F8N7O3
Molecular Weight697.59 g/mol
Exact Mass697.20
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)n[nH]c2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C31H27F8N7O3/c1-14-24(15(2)44-43-14)18-7-21(26(48-4)40-9-18)22-10-41-27(45-12-29(32,33)13-45)42-23(22)11-46-16(3)25(49-28(46)47)17-5-19(30(34,35)36)8-20(6-17)31(37,38)39/h5-10,16,25H,11-13H2,1-4H3,(H,43,44)
InChIKeyJUYWNUKTJLIULG-UHFFFAOYSA-N
XLogP7.13
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123612820
(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
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]-3,5-dimethylbenzoate
CID 90009151
(4S,5R)-3-[[2-(3-fluoroazetidin-1-yl)-5-[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118028820
(4S,5R)-3-[[2-(3,3-difluoroazetidin-1-yl)-5-(2-methoxy-5-propan-2-yl-3-pyridinyl)pyrimidin-4-yl]methyl]-5-(3,5-dimethylphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 118028895
4-[5-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
CID 123597122
5-[4-[6-methoxy-5-[4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-3-pyridinyl]-3-methylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 118028852
4-[5-[6-(3,3-difluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 118028866
5-chloro-6-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-5-fluoro-4-methoxyphenyl]pyridine-3-carboxylic acid
CID 118600477
ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 118600414
4-[5-[4-[[(4S)-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-methyl-3-pyridinyl]-3-methylbenzoic acid
CID 162565926
(4S,5R)-3-[[5-(5-chloro-2-methoxy-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]methyl]-5-(3,5-dimethylphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 118028882

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123672088) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ncc(-c2c(C)n[nH]c2C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JUYWNUKTJLIULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F8N7O3/c1-14-24(15(2)44-43-14)18-7-21(26(48-4)40-9-18)22-10-41-27(45-12-29(32,33)13-45)42-23(22)11-46-16(3)25(49-28(46)47)17-5-19(30(34,35)36)8-20(6-17)31(37,38)39/h5-10,16,25H,11-13H2,1-4H3,(H,43,44).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 697.59 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3,3-difluoroazetidin-1-yl)-5-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methoxy-3-pyridinyl]pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123672088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).