(4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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

C34H36F4N6O3 — CID 118028888

IUPAC(4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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
SMILESCCn1cc(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/C34H36F4N6O3/c1-7-42-14-19(3)29(20(42)4)23-11-26(31(46-6)39-12-23)27-13-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(47-33(44)45)22-8-18(2)9-24(10-22)34(36,37)38/h8-14,21,25,30H,7,15-17H2,1-6H3/t21-,30-/m0/s1
InChIKeyKADFHMXOBHUIOQ-JRPXNJEYSA-N
MW652.69 g/mol
LogP7.22
Rot. Bonds8

About (4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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 118028888) has the molecular formula C34H36F4N6O3 and a molecular weight of 652.69 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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 CID118028888
Molecular FormulaC34H36F4N6O3
Molecular Weight652.69 g/mol
Exact Mass652.28
IUPAC Name(4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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
SMILESCCn1cc(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/C34H36F4N6O3/c1-7-42-14-19(3)29(20(42)4)23-11-26(31(46-6)39-12-23)27-13-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(47-33(44)45)22-8-18(2)9-24(10-22)34(36,37)38/h8-14,21,25,30H,7,15-17H2,1-6H3/t21-,30-/m0/s1
InChIKeyKADFHMXOBHUIOQ-JRPXNJEYSA-N
XLogP7.22
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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 118028888) is (4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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 CCn1cc(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-2,4-dimethylpyrrol-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 KADFHMXOBHUIOQ-JRPXNJEYSA-N. The full InChI is InChI=1S/C34H36F4N6O3/c1-7-42-14-19(3)29(20(42)4)23-11-26(31(46-6)39-12-23)27-13-40-32(43-15-25(35)16-43)41-28(27)17-44-21(5)30(47-33(44)45)22-8-18(2)9-24(10-22)34(36,37)38/h8-14,21,25,30H,7,15-17H2,1-6H3/t21-,30-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(1-ethyl-2,4-dimethylpyrrol-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-(1-ethyl-2,4-dimethylpyrrol-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 652.69 g/mol, XLogP of 7.22, 8 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-(1-ethyl-2,4-dimethylpyrrol-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 118028888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).