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

C33H35F4N7O3 — CID 118028832

IUPAC(4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C33H35F4N7O3/c1-7-44-19(4)28(18(3)41-44)22-11-25(30(46-6)38-12-22)26-13-39-31(42-14-24(34)15-42)40-27(26)16-43-20(5)29(47-32(43)45)21-8-17(2)9-23(10-21)33(35,36)37/h8-13,20,24,29H,7,14-16H2,1-6H3/t20-,29-/m0/s1
InChIKeyRPSNYHCJCKCTEX-WRONEBCDSA-N
MW653.68 g/mol
LogP6.61
Rot. Bonds8

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

(4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028832) has the molecular formula C33H35F4N7O3 and a molecular weight of 653.68 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028832
Molecular FormulaC33H35F4N7O3
Molecular Weight653.68 g/mol
Exact Mass653.27
IUPAC Name(4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C
InChIInChI=1S/C33H35F4N7O3/c1-7-44-19(4)28(18(3)41-44)22-11-25(30(46-6)38-12-22)26-13-39-31(42-14-24(34)15-42)40-27(26)16-43-20(5)29(47-32(43)45)21-8-17(2)9-23(10-21)33(35,36)37/h8-13,20,24,29H,7,14-16H2,1-6H3/t20-,29-/m0/s1
InChIKeyRPSNYHCJCKCTEX-WRONEBCDSA-N
XLogP6.61
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.68
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028832) is (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CCn1nc(C)c(-c2cnc(OC)c(-c3cnc(N4CC(F)C4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)c1C.
What is the InChIKey of (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is RPSNYHCJCKCTEX-WRONEBCDSA-N. The full InChI is InChI=1S/C33H35F4N7O3/c1-7-44-19(4)28(18(3)41-44)22-11-25(30(46-6)38-12-22)26-13-39-31(42-14-24(34)15-42)40-27(26)16-43-20(5)29(47-32(43)45)21-8-17(2)9-23(10-21)33(35,36)37/h8-13,20,24,29H,7,14-16H2,1-6H3/t20-,29-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 653.68 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).