tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

C32H44ClFN6O4Si — CID 89456338

About tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (PubChem CID 89456338) has the molecular formula C32H44ClFN6O4Si and a molecular weight of 659.28 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
• PubChem CID: 89456338
• Molecular Formula: C32H44ClFN6O4Si
• Molecular Weight: 659.28 g/mol
• Exact Mass: 658.29
• IUPAC Name: tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
• SMILES: Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCCC(NC(=O)OC(C)(C)C)C3)n2)cc(Cl)n1
• InChI: InChI=1S/C32H44ClFN6O4Si/c1-21-16-22(17-27(33)35-21)26-19-40(20-43-14-15-45(5,6)7)29(37-26)30(41)38-25-12-8-11-24(34)28(25)39-13-9-10-23(18-39)36-31(42)44-32(2,3)4/h8,11-12,16-17,19,23H,9-10,13-15,18,20H2,1-7H3,(H,36,42)(H,38,41)
• InChIKey: WTGHJXXCWIFECF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.28
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (CID 89456338) is tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is Cc1cc(-c2cn(COCC[Si](C)(C)C)c(C(=O)Nc3cccc(F)c3N3CCCC(NC(=O)OC(C)(C)C)C3)n2)cc(Cl)n1.

What is the InChIKey of tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The InChIKey is WTGHJXXCWIFECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClFN6O4Si/c1-21-16-22(17-27(33)35-21)26-19-40(20-43-14-15-45(5,6)7)29(37-26)30(41)38-25-12-8-11-24(34)28(25)39-13-9-10-23(18-39)36-31(42)44-32(2,3)4/h8,11-12,16-17,19,23H,9-10,13-15,18,20H2,1-7H3,(H,36,42)(H,38,41).

What are the key properties of tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate has a molecular weight of 659.28 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[4-(2-chloro-6-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 89456338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).