[1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid

C27H35ClN6O3Si — CID 87679960

About [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid

[1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid (PubChem CID 87679960) has the molecular formula C27H35ClN6O3Si and a molecular weight of 555.16 g/mol. Its IUPAC name is [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid
• PubChem CID: 87679960
• Molecular Formula: C27H35ClN6O3Si
• Molecular Weight: 555.16 g/mol
• Exact Mass: 554.22
• IUPAC Name: [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid
• SMILES: Cc1cc(Cn2ccnc2C(Cc2cc(C)c3nn(COCC[Si](C)(C)C)cc3c2)NC(=O)O)cc(Cl)n1
• InChI: InChI=1S/C27H35ClN6O3Si/c1-18-10-20(12-22-16-34(32-25(18)22)17-37-8-9-38(3,4)5)13-23(31-27(35)36)26-29-6-7-33(26)15-21-11-19(2)30-24(28)14-21/h6-7,10-12,14,16,23,31H,8-9,13,15,17H2,1-5H3,(H,35,36)
• InChIKey: ATHDANZBIDYIQI-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid?

The IUPAC name of [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid (CID 87679960) is [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid.

What is the SMILES notation for [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid?

The canonical SMILES for [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid is Cc1cc(Cn2ccnc2C(Cc2cc(C)c3nn(COCC[Si](C)(C)C)cc3c2)NC(=O)O)cc(Cl)n1.

What is the InChIKey of [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid?

The InChIKey is ATHDANZBIDYIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O3Si/c1-18-10-20(12-22-16-34(32-25(18)22)17-37-8-9-38(3,4)5)13-23(31-27(35)36)26-29-6-7-33(26)15-21-11-19(2)30-24(28)14-21/h6-7,10-12,14,16,23,31H,8-9,13,15,17H2,1-5H3,(H,35,36).

What are the key properties of [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid?

[1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid has a molecular weight of 555.16 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[(2-chloro-6-methyl-4-pyridinyl)methyl]imidazol-2-yl]-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 87679960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).