[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone

C30H31F2N5O3Si — CID 123989574

About [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone (PubChem CID 123989574) has the molecular formula C30H31F2N5O3Si and a molecular weight of 575.69 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
• PubChem CID: 123989574
• Molecular Formula: C30H31F2N5O3Si
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
• SMILES: Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3n2COCC[Si](C)(C)C)c1N
• InChI: InChI=1S/C30H31F2N5O3Si/c1-19-16-20(40-26-11-7-8-22(31)27(26)32)12-13-24(19)37-29(33)21(17-34-37)28(38)30-35-23-9-5-6-10-25(23)36(30)18-39-14-15-41(2,3)4/h5-13,16-17H,14-15,18,33H2,1-4H3
• InChIKey: ASNFJASDLURWCU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone (CID 123989574) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2nc3ccccc3n2COCC[Si](C)(C)C)c1N.

What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?

The InChIKey is ASNFJASDLURWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O3Si/c1-19-16-20(40-26-11-7-8-22(31)27(26)32)12-13-24(19)37-29(33)21(17-34-37)28(38)30-35-23-9-5-6-10-25(23)36(30)18-39-14-15-41(2,3)4/h5-13,16-17H,14-15,18,33H2,1-4H3.

What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone has a molecular weight of 575.69 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 123989574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).