(4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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

C35H38F4N6O3 — CID 118028886

IUPAC(4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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
SMILESCCCn1cc(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/C35H38F4N6O3/c1-7-8-43-15-20(3)30(21(43)4)24-12-27(32(47-6)40-13-24)28-14-41-33(44-16-26(36)17-44)42-29(28)18-45-22(5)31(48-34(45)46)23-9-19(2)10-25(11-23)35(37,38)39/h9-15,22,26,31H,7-8,16-18H2,1-6H3/t22-,31-/m0/s1
InChIKeyACKUQEWHHOAEDL-UGDMGKLASA-N
MW666.72 g/mol
LogP7.61
Rot. Bonds9

About (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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 118028886) has the molecular formula C35H38F4N6O3 and a molecular weight of 666.72 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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 CID118028886
Molecular FormulaC35H38F4N6O3
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Name(4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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
SMILESCCCn1cc(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/C35H38F4N6O3/c1-7-8-43-15-20(3)30(21(43)4)24-12-27(32(47-6)40-13-24)28-14-41-33(44-16-26(36)17-44)42-29(28)18-45-22(5)31(48-34(45)46)23-9-19(2)10-25(11-23)35(37,38)39/h9-15,22,26,31H,7-8,16-18H2,1-6H3/t22-,31-/m0/s1
InChIKeyACKUQEWHHOAEDL-UGDMGKLASA-N
XLogP7.61
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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 118028886) is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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 CCCn1cc(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-(2,4-dimethyl-1-propylpyrrol-3-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 ACKUQEWHHOAEDL-UGDMGKLASA-N. The full InChI is InChI=1S/C35H38F4N6O3/c1-7-8-43-15-20(3)30(21(43)4)24-12-27(32(47-6)40-13-24)28-14-41-33(44-16-26(36)17-44)42-29(28)18-45-22(5)31(48-34(45)46)23-9-19(2)10-25(11-23)35(37,38)39/h9-15,22,26,31H,7-8,16-18H2,1-6H3/t22-,31-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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-(2,4-dimethyl-1-propylpyrrol-3-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 666.72 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[5-[5-(2,4-dimethyl-1-propylpyrrol-3-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 118028886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).