2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride

C26H40Cl3N7OSi — CID 67391063

About 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride

2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride (PubChem CID 67391063) has the molecular formula C26H40Cl3N7OSi and a molecular weight of 601.10 g/mol. Its IUPAC name is 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride.

Molecular Properties

• Compound Name: 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride
• PubChem CID: 67391063
• Molecular Formula: C26H40Cl3N7OSi
• Molecular Weight: 601.10 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCNCC5)C4)c3)ccnc21.Cl.Cl.Cl
• InChI: InChI=1S/C26H37N7OSi.3ClH/c1-35(2,3)15-14-34-20-31-13-7-24-23(6-12-29-25(24)31)21-16-30-33(17-21)26(8-9-27)18-32(19-26)22-4-10-28-11-5-22;;;/h6-7,12-13,16-17,22,28H,4-5,8,10-11,14-15,18-20H2,1-3H3;3*1H
• InChIKey: BJKWNVBOXWPBFP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 83.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.10
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride?

The IUPAC name of 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride (CID 67391063) is 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride.

What is the SMILES notation for 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride?

The canonical SMILES for 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCNCC5)C4)c3)ccnc21.Cl.Cl.Cl.

What is the InChIKey of 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride?

The InChIKey is BJKWNVBOXWPBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7OSi.3ClH/c1-35(2,3)15-14-34-20-31-13-7-24-23(6-12-29-25(24)31)21-16-30-33(17-21)26(8-9-27)18-32(19-26)22-4-10-28-11-5-22;;;/h6-7,12-13,16-17,22,28H,4-5,8,10-11,14-15,18-20H2,1-3H3;3*1H.

What are the key properties of 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride?

2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride has a molecular weight of 601.10 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride is sourced from PubChem (CID 67391063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).