N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C24H23F3N6O — CID 25094196

About N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 25094196) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 25094196
• Molecular Formula: C24H23F3N6O
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.19
• IUPAC Name: N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CCCCNc1ccc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2ccncc2)cn1
• InChI: InChI=1S/C24H23F3N6O/c1-2-3-8-29-21-5-4-19(14-30-21)32-23(34)20-12-17-11-18(24(25,26)27)13-31-22(17)33(20)15-16-6-9-28-10-7-16/h4-7,9-14H,2-3,8,15H2,1H3,(H,29,30)(H,32,34)
• InChIKey: SAONNEDHGFCISH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 25094196) is N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is CCCCNc1ccc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2ccncc2)cn1.

What is the InChIKey of N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is SAONNEDHGFCISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-2-3-8-29-21-5-4-19(14-30-21)32-23(34)20-12-17-11-18(24(25,26)27)13-31-22(17)33(20)15-16-6-9-28-10-7-16/h4-7,9-14H,2-3,8,15H2,1H3,(H,29,30)(H,32,34).

What are the key properties of N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(butylamino)-3-pyridinyl]-1-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25094196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).