5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide

C28H37ClN6O3Si — CID 162527738

About 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide

5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 162527738) has the molecular formula C28H37ClN6O3Si and a molecular weight of 569.18 g/mol. Its IUPAC name is 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
• PubChem CID: 162527738
• Molecular Formula: C28H37ClN6O3Si
• Molecular Weight: 569.18 g/mol
• Exact Mass: 568.24
• IUPAC Name: 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide
• SMILES: C=CC(=O)Nc1cc(Cl)cc(-c2cc3c(C(=O)NC4CCN(C)CC4)nn(COCC[Si](C)(C)C)c3cn2)c1
• InChI: InChI=1S/C28H37ClN6O3Si/c1-6-26(36)31-22-14-19(13-20(29)15-22)24-16-23-25(17-30-24)35(18-38-11-12-39(3,4)5)33-27(23)28(37)32-21-7-9-34(2)10-8-21/h6,13-17,21H,1,7-12,18H2,2-5H3,(H,31,36)(H,32,37)
• InChIKey: AKLPYIMOOXLIGB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.18
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The IUPAC name of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 162527738) is 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide is C=CC(=O)Nc1cc(Cl)cc(-c2cc3c(C(=O)NC4CCN(C)CC4)nn(COCC[Si](C)(C)C)c3cn2)c1.

What is the InChIKey of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The InChIKey is AKLPYIMOOXLIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O3Si/c1-6-26(36)31-22-14-19(13-20(29)15-22)24-16-23-25(17-30-24)35(18-38-11-12-39(3,4)5)33-27(23)28(37)32-21-7-9-34(2)10-8-21/h6,13-17,21H,1,7-12,18H2,2-5H3,(H,31,36)(H,32,37).

What are the key properties of 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide?

5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 569.18 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-5-(prop-2-enoylamino)phenyl]-N-(1-methylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 162527738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).