N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C24H22F4N6O — CID 25094194

About N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 25094194) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 25094194
• Molecular Formula: C24H22F4N6O
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: CCCCNc1cnc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2cccc(F)c2)cn1
• InChI: InChI=1S/C24H22F4N6O/c1-2-3-7-29-20-12-31-21(13-30-20)33-23(35)19-10-16-9-17(24(26,27)28)11-32-22(16)34(19)14-15-5-4-6-18(25)8-15/h4-6,8-13H,2-3,7,14H2,1H3,(H,29,30)(H,31,33,35)
• InChIKey: PKWHTBNAPMNIHU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	5.50
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-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 25094194) is N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is CCCCNc1cnc(NC(=O)c2cc3cc(C(F)(F)F)cnc3n2Cc2cccc(F)c2)cn1.

What is the InChIKey of N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is PKWHTBNAPMNIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-2-3-7-29-20-12-31-21(13-30-20)33-23(35)19-10-16-9-17(24(26,27)28)11-32-22(16)34(19)14-15-5-4-6-18(25)8-15/h4-6,8-13H,2-3,7,14H2,1H3,(H,29,30)(H,31,33,35).

What are the key properties of N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 486.47 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(butylamino)pyrazin-2-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 25094194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).