4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile

C36H36ClF2N3O3Si — CID 67357926

About 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile

4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile (PubChem CID 67357926) has the molecular formula C36H36ClF2N3O3Si and a molecular weight of 660.24 g/mol. Its IUPAC name is 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile
• PubChem CID: 67357926
• Molecular Formula: C36H36ClF2N3O3Si
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.22
• IUPAC Name: 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc(C(=O)c3ccc(C#N)c(F)c3)c(F)c2Cl)C[C@H](C)O1
• InChI: InChI=1S/C36H36ClF2N3O3Si/c1-23-20-42(21-24(2)45-23)34-30(41-33(32(39)31(34)37)35(43)25-16-17-26(19-40)29(38)18-25)22-44-46(36(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-18,23-24H,20-22H2,1-5H3/t23-,24+
• InChIKey: DLVLFMKTLQLOTK-PSWAGMNNSA-N
• XLogP: 6.81
• TPSA: 75.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile (CID 67357926) is 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)nc(C(=O)c3ccc(C#N)c(F)c3)c(F)c2Cl)C[C@H](C)O1.

What is the InChIKey of 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile?

The InChIKey is DLVLFMKTLQLOTK-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H36ClF2N3O3Si/c1-23-20-42(21-24(2)45-23)34-30(41-33(32(39)31(34)37)35(43)25-16-17-26(19-40)29(38)18-25)22-44-46(36(3,4)5,27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-18,23-24H,20-22H2,1-5H3/t23-,24+.

What are the key properties of 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile?

4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile has a molecular weight of 660.24 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoropyridine-2-carbonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 67357926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).