4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C29H29N7O3S — CID 126741778

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741778) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126741778
• Molecular Formula: C29H29N7O3S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.21
• IUPAC Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
• InChI: InChI=1S/C29H29N7O3S/c1-40(38,39)34-29(37)24-16-23(21-10-11-25(31-18-21)35-14-12-19(17-30)13-15-35)26-27(20-6-5-7-20)33-36(28(26)32-24)22-8-3-2-4-9-22/h2-4,8-11,16,18-20H,5-7,12-15H2,1H3,(H,34,37)
• InChIKey: JXHOIIUOMWWZOE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741778) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.

What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is JXHOIIUOMWWZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-40(38,39)34-29(37)24-16-23(21-10-11-25(31-18-21)35-14-12-19(17-30)13-15-35)26-27(20-6-5-7-20)33-36(28(26)32-24)22-8-3-2-4-9-22/h2-4,8-11,16,18-20H,5-7,12-15H2,1H3,(H,34,37).

What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).