(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C32H33F3N6O4 — CID 118028889

IUPAC(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CC(O)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F3N6O4/c1-16-6-20(8-22(7-16)32(33,34)35)28-19(4)41(31(43)45-28)15-26-25(12-38-30(39-26)40-13-23(42)14-40)24-9-21(11-37-29(24)44-5)27-17(2)10-36-18(27)3/h6-12,19,23,28,36,42H,13-15H2,1-5H3/t19-,28-/m0/s1
InChIKeyVHRZUOSOTZBKCD-VKGTZQKMSA-N
MW622.65 g/mol
LogP5.75
Rot. Bonds7

About (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118028889) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118028889
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Name(4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CC(O)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H33F3N6O4/c1-16-6-20(8-22(7-16)32(33,34)35)28-19(4)41(31(43)45-28)15-26-25(12-38-30(39-26)40-13-23(42)14-40)24-9-21(11-37-29(24)44-5)27-17(2)10-36-18(27)3/h6-12,19,23,28,36,42H,13-15H2,1-5H3/t19-,28-/m0/s1
InChIKeyVHRZUOSOTZBKCD-VKGTZQKMSA-N
XLogP5.75
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118028889) is (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COc1ncc(-c2c(C)c[nH]c2C)cc1-c1cnc(N2CC(O)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is VHRZUOSOTZBKCD-VKGTZQKMSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-16-6-20(8-22(7-16)32(33,34)35)28-19(4)41(31(43)45-28)15-26-25(12-38-30(39-26)40-13-23(42)14-40)24-9-21(11-37-29(24)44-5)27-17(2)10-36-18(27)3/h6-12,19,23,28,36,42H,13-15H2,1-5H3/t19-,28-/m0/s1.
What are the key properties of (4S,5R)-3-[[5-[5-(2,4-dimethyl-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 622.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 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-1H-pyrrol-3-yl)-2-methoxy-3-pyridinyl]-2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118028889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).