7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C28H28F6N6O6 — CID 87717383

About 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87717383) has the molecular formula C28H28F6N6O6 and a molecular weight of 658.56 g/mol. Its IUPAC name is 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87717383
• Molecular Formula: C28H28F6N6O6
• Molecular Weight: 658.56 g/mol
• Exact Mass: 658.20
• IUPAC Name: 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N(C)CCO)cc3)[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N6O2.2C2HF3O2/c1-3-15-6-4-5-7-19(15)27-20-18(22(25)32)14-26-24-21(20)28-23(29-24)16-8-10-17(11-9-16)30(2)12-13-31;2*3-2(4,5)1(6)7/h4-11,14,31H,3,12-13H2,1-2H3,(H2,25,32)(H2,26,27,28,29);2*(H,6,7)
• InChIKey: KRCSCNKTDFZVOA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 194.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87717383) is 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCc1ccccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N(C)CCO)cc3)[nH]c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KRCSCNKTDFZVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.2C2HF3O2/c1-3-15-6-4-5-7-19(15)27-20-18(22(25)32)14-26-24-21(20)28-23(29-24)16-8-10-17(11-9-16)30(2)12-13-31;2*3-2(4,5)1(6)7/h4-11,14,31H,3,12-13H2,1-2H3,(H2,25,32)(H2,26,27,28,29);2*(H,6,7).

What are the key properties of 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?

7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 658.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-ethylanilino)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87717383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).