2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

C37H49FN6O2Si — CID 140869962

About 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile

2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 140869962) has the molecular formula C37H49FN6O2Si and a molecular weight of 656.92 g/mol. Its IUPAC name is 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• PubChem CID: 140869962
• Molecular Formula: C37H49FN6O2Si
• Molecular Weight: 656.92 g/mol
• Exact Mass: 656.37
• IUPAC Name: 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@@H](CO[Si](C)(C)C(C)(C)C)C2)cc1NC1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C37H49FN6O2Si/c1-26-20-27(2)33(41-30-14-16-42(17-15-30)34-11-9-8-10-28(34)22-39)21-32(26)36(45)43-18-19-44(35-13-12-29(38)23-40-35)31(24-43)25-46-47(6,7)37(3,4)5/h8-13,20-21,23,30-31,41H,14-19,24-25H2,1-7H3/t31-/m1/s1
• InChIKey: IPYHBCLCPYAUOZ-WJOKGBTCSA-N
• XLogP: 7.14
• TPSA: 84.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.92
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
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 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The IUPAC name of 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 140869962) is 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.

What is the SMILES notation for 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The canonical SMILES for 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ccc(F)cn3)[C@@H](CO[Si](C)(C)C(C)(C)C)C2)cc1NC1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

The InChIKey is IPYHBCLCPYAUOZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H49FN6O2Si/c1-26-20-27(2)33(41-30-14-16-42(17-15-30)34-11-9-8-10-28(34)22-39)21-32(26)36(45)43-18-19-44(35-13-12-29(38)23-40-35)31(24-43)25-46-47(6,7)37(3,4)5/h8-13,20-21,23,30-31,41H,14-19,24-25H2,1-7H3/t31-/m1/s1.

What are the key properties of 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?

2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 656.92 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 140869962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).