4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide

C33H40N6O4S — CID 126742424

About 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide

4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742424) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126742424
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: CC(C)c1nn(-c2cccc(N3CCCC3)c2)c2nc(C(=O)NS(C)(=O)=O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12
• InChI: InChI=1S/C33H40N6O4S/c1-22(2)31-30-28(23-10-12-24(13-11-23)37(3)25-14-18-43-19-15-25)21-29(33(40)36-44(4,41)42)34-32(30)39(35-31)27-9-7-8-26(20-27)38-16-5-6-17-38/h7-13,20-22,25H,5-6,14-19H2,1-4H3,(H,36,40)
• InChIKey: RCEKTEROZJGSTK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742424) is 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide is CC(C)c1nn(-c2cccc(N3CCCC3)c2)c2nc(C(=O)NS(C)(=O)=O)cc(-c3ccc(N(C)C4CCOCC4)cc3)c12.

What is the InChIKey of 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is RCEKTEROZJGSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-22(2)31-30-28(23-10-12-24(13-11-23)37(3)25-14-18-43-19-15-25)21-29(33(40)36-44(4,41)42)34-32(30)39(35-31)27-9-7-8-26(20-27)38-16-5-6-17-38/h7-13,20-22,25H,5-6,14-19H2,1-4H3,(H,36,40).

What are the key properties of 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[methyl(oxan-4-yl)amino]phenyl]-N-methylsulfonyl-3-propan-2-yl-1-(3-pyrrolidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).