(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

C29H33F2N5O3 — CID 118028895

IUPAC(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
SMILESCOc1ncc(C(C)C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C
InChIInChI=1S/C29H33F2N5O3/c1-16(2)21-10-22(26(38-6)32-11-21)23-12-33-27(35-14-29(30,31)15-35)34-24(23)13-36-19(5)25(39-28(36)37)20-8-17(3)7-18(4)9-20/h7-12,16,19,25H,13-15H2,1-6H3/t19-,25-/m0/s1
InChIKeySJDLBFVYXKMEAR-DFBJGRDBSA-N
MW537.61 g/mol
LogP5.82
Rot. Bonds7

About (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

(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 (PubChem CID 118028895) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118028895
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name(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
SMILESCOc1ncc(C(C)C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C
InChIInChI=1S/C29H33F2N5O3/c1-16(2)21-10-22(26(38-6)32-11-21)23-12-33-27(35-14-29(30,31)15-35)34-24(23)13-36-19(5)25(39-28(36)37)20-8-17(3)7-18(4)9-20/h7-12,16,19,25H,13-15H2,1-6H3/t19-,25-/m0/s1
InChIKeySJDLBFVYXKMEAR-DFBJGRDBSA-N
XLogP5.82
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ncc(C(C)C)cc1-c1cnc(N2CC(F)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C)c2)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is SJDLBFVYXKMEAR-DFBJGRDBSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-16(2)21-10-22(26(38-6)32-11-21)23-12-33-27(35-14-29(30,31)15-35)34-24(23)13-36-19(5)25(39-28(36)37)20-8-17(3)7-18(4)9-20/h7-12,16,19,25H,13-15H2,1-6H3/t19-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.61 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118028895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).