6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C26H28F2N6O — CID 131973231

About 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 131973231) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 131973231
• Molecular Formula: C26H28F2N6O
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)n1ncc2c(C(=O)NCc3c(F)cccc3F)cc(-c3cccc(CNCCN)c3)nc21
• InChI: InChI=1S/C26H28F2N6O/c1-16(2)34-25-20(15-32-34)19(26(35)31-14-21-22(27)7-4-8-23(21)28)12-24(33-25)18-6-3-5-17(11-18)13-30-10-9-29/h3-8,11-12,15-16,30H,9-10,13-14,29H2,1-2H3,(H,31,35)
• InChIKey: IQMXXDMUFVCAJF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 131973231) is 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)n1ncc2c(C(=O)NCc3c(F)cccc3F)cc(-c3cccc(CNCCN)c3)nc21.

What is the InChIKey of 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is IQMXXDMUFVCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-16(2)34-25-20(15-32-34)19(26(35)31-14-21-22(27)7-4-8-23(21)28)12-24(33-25)18-6-3-5-17(11-18)13-30-10-9-29/h3-8,11-12,15-16,30H,9-10,13-14,29H2,1-2H3,(H,31,35).

What are the key properties of 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 131973231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).