N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C33H45F3N6O3SSi — CID 157047575

About N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157047575) has the molecular formula C33H45F3N6O3SSi and a molecular weight of 690.91 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 157047575
• Molecular Formula: C33H45F3N6O3SSi
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.30
• IUPAC Name: N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2cc(CNc4ccc(S(C)(=O)=O)cc4)n(COCC[Si](C)(C)C)n2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C33H45F3N6O3SSi/c1-40-15-13-25(14-16-40)38-29-7-6-8-31-28(29)20-32(41(31)22-33(34,35)36)30-19-26(42(39-30)23-45-17-18-47(3,4)5)21-37-24-9-11-27(12-10-24)46(2,43)44/h6-12,19-20,25,37-38H,13-18,21-23H2,1-5H3
• InChIKey: SZOJFQDUWRKDQJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157047575) is N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CN1CCC(Nc2cccc3c2cc(-c2cc(CNc4ccc(S(C)(=O)=O)cc4)n(COCC[Si](C)(C)C)n2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is SZOJFQDUWRKDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N6O3SSi/c1-40-15-13-25(14-16-40)38-29-7-6-8-31-28(29)20-32(41(31)22-33(34,35)36)30-19-26(42(39-30)23-45-17-18-47(3,4)5)21-37-24-9-11-27(12-10-24)46(2,43)44/h6-12,19-20,25,37-38H,13-18,21-23H2,1-5H3.

What are the key properties of N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 690.91 g/mol, XLogP of 6.90, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-2-[5-[(4-methylsulfonylanilino)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157047575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).