(3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile

C24H30BrClF3N5O2Si — CID 170625982

About (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile

(3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 170625982) has the molecular formula C24H30BrClF3N5O2Si and a molecular weight of 620.97 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
• PubChem CID: 170625982
• Molecular Formula: C24H30BrClF3N5O2Si
• Molecular Weight: 620.97 g/mol
• Exact Mass: 619.10
• IUPAC Name: (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3COCC[C@H]3C#N)n2)cc(Cl)c1Br
• InChI: InChI=1S/C24H30BrClF3N5O2Si/c1-23(2,3)37(4,5)36-12-15-8-16(9-18(26)20(15)25)32-22-31-11-17(24(27,28)29)21(34-22)33-19-13-35-7-6-14(19)10-30/h8-9,11,14,19H,6-7,12-13H2,1-5H3,(H2,31,32,33,34)/t14-,19+/m0/s1
• InChIKey: FEUYGCPQXLHFMU-IFXJQAMLSA-N
• XLogP: 7.52
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.97
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The IUPAC name of (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 170625982) is (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile.

What is the SMILES notation for (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The canonical SMILES for (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile is CC(C)(C)[Si](C)(C)OCc1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3COCC[C@H]3C#N)n2)cc(Cl)c1Br.

What is the InChIKey of (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The InChIKey is FEUYGCPQXLHFMU-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H30BrClF3N5O2Si/c1-23(2,3)37(4,5)36-12-15-8-16(9-18(26)20(15)25)32-22-31-11-17(24(27,28)29)21(34-22)33-19-13-35-7-6-14(19)10-30/h8-9,11,14,19H,6-7,12-13H2,1-5H3,(H2,31,32,33,34)/t14-,19+/m0/s1.

What are the key properties of (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile?

(3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 620.97 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[2-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 170625982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).