3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C28H38N6O4S — CID 126742201

About 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742201) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126742201
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCN(C)C)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
• InChI: InChI=1S/C28H38N6O4S/c1-32(2)16-17-39(36,37)31-28(35)23-18-24(33-14-12-20(13-15-33)19-38-3)25-26(21-8-7-9-21)30-34(27(25)29-23)22-10-5-4-6-11-22/h4-6,10-11,18,20-21H,7-9,12-17,19H2,1-3H3,(H,31,35)
• InChIKey: JHWPTYXOTQWMLQ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742201) is 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCN(C)C)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.

What is the InChIKey of 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is JHWPTYXOTQWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-32(2)16-17-39(36,37)31-28(35)23-18-24(33-14-12-20(13-15-33)19-38-3)25-26(21-8-7-9-21)30-34(27(25)29-23)22-10-5-4-6-11-22/h4-6,10-11,18,20-21H,7-9,12-17,19H2,1-3H3,(H,31,35).

What are the key properties of 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-N-[2-(dimethylamino)ethylsulfonyl]-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).