5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline

C26H24F2N8 — CID 135518342

About 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline

5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline (PubChem CID 135518342) has the molecular formula C26H24F2N8 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
• PubChem CID: 135518342
• Molecular Formula: C26H24F2N8
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline
• SMILES: CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nncn5-c5cccc(F)c5F)c4c3)cc2N)CC1
• InChI: InChI=1S/C26H24F2N8/c1-34-7-9-35(10-8-34)22-6-5-16(12-21(22)29)17-11-18-19(14-31-25(18)30-13-17)26-33-32-15-36(26)23-4-2-3-20(27)24(23)28/h2-6,11-15H,7-10,29H2,1H3,(H,30,31)
• InChIKey: BYHOQOPDUPNNMF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 91.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline?

The IUPAC name of 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline (CID 135518342) is 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline.

What is the SMILES notation for 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline?

The canonical SMILES for 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nncn5-c5cccc(F)c5F)c4c3)cc2N)CC1.

What is the InChIKey of 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline?

The InChIKey is BYHOQOPDUPNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8/c1-34-7-9-35(10-8-34)22-6-5-16(12-21(22)29)17-11-18-19(14-31-25(18)30-13-17)26-33-32-15-36(26)23-4-2-3-20(27)24(23)28/h2-6,11-15H,7-10,29H2,1H3,(H,30,31).

What are the key properties of 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline?

5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline has a molecular weight of 486.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 135518342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).