6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H31F6N5O5 — CID 158688367

About 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158688367) has the molecular formula C24H31F6N5O5 and a molecular weight of 583.53 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158688367
• Molecular Formula: C24H31F6N5O5
• Molecular Weight: 583.53 g/mol
• Exact Mass: 583.22
• IUPAC Name: 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1CCCC(NC(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5O.2C2HF3O2/c1-14-7-6-8-15(13-14)21-20(26)18-16-9-10-17(22-19(16)24-23-18)25-11-4-2-3-5-12-25;2*3-2(4,5)1(6)7/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,22,23,24);2*(H,6,7)
• InChIKey: FEASVNQBQSKXAU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 158688367) is 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1CCCC(NC(=O)c2[nH]nc3nc(N4CCCCCC4)ccc23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FEASVNQBQSKXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.2C2HF3O2/c1-14-7-6-8-15(13-14)21-20(26)18-16-9-10-17(22-19(16)24-23-18)25-11-4-2-3-5-12-25;2*3-2(4,5)1(6)7/h9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,22,23,24);2*(H,6,7).

What are the key properties of 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.53 g/mol, XLogP of 4.91, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-N-(3-methylcyclohexyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158688367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).