6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C27H35F3N6OSi — CID 154696731

About 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 154696731) has the molecular formula C27H35F3N6OSi and a molecular weight of 544.70 g/mol. Its IUPAC name is 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 154696731
• Molecular Formula: C27H35F3N6OSi
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.26
• IUPAC Name: 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OCCN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(C#N)cn2)CCC1(F)F
• InChI: InChI=1S/C27H35F3N6OSi/c1-26(2,3)38(4,5)37-13-11-32-24-18-35(12-10-27(24,29)30)25-34-22-9-7-20(28)14-23(22)36(25)17-21-8-6-19(15-31)16-33-21/h6-9,14,16,24,32H,10-13,17-18H2,1-5H3/t24-/m1/s1
• InChIKey: XEQDARDEOQGHHV-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 154696731) is 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is CC(C)(C)[Si](C)(C)OCCN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(C#N)cn2)CCC1(F)F.

What is the InChIKey of 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is XEQDARDEOQGHHV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35F3N6OSi/c1-26(2,3)38(4,5)37-13-11-32-24-18-35(12-10-27(24,29)30)25-34-22-9-7-20(28)14-23(22)36(25)17-21-8-6-19(15-31)16-33-21/h6-9,14,16,24,32H,10-13,17-18H2,1-5H3/t24-/m1/s1.

What are the key properties of 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?

6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 544.70 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-4,4-difluoropiperidin-1-yl]-6-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154696731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).