2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C21H21F2N5O2 — CID 68752136

About 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 68752136) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
• PubChem CID: 68752136
• Molecular Formula: C21H21F2N5O2
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
• SMILES: CN1CCN(Cc2cnc3[nH]cc(C(=O)c4c(F)ccc(C(N)=O)c4F)c3c2)CC1
• InChI: InChI=1S/C21H21F2N5O2/c1-27-4-6-28(7-5-27)11-12-8-14-15(10-26-21(14)25-9-12)19(29)17-16(22)3-2-13(18(17)23)20(24)30/h2-3,8-10H,4-7,11H2,1H3,(H2,24,30)(H,25,26)
• InChIKey: DTZJCRCZSGZGQU-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 95.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?

The IUPAC name of 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 68752136) is 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

What is the SMILES notation for 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?

The canonical SMILES for 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is CN1CCN(Cc2cnc3[nH]cc(C(=O)c4c(F)ccc(C(N)=O)c4F)c3c2)CC1.

What is the InChIKey of 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?

The InChIKey is DTZJCRCZSGZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-27-4-6-28(7-5-27)11-12-8-14-15(10-26-21(14)25-9-12)19(29)17-16(22)3-2-13(18(17)23)20(24)30/h2-3,8-10H,4-7,11H2,1H3,(H2,24,30)(H,25,26).

What are the key properties of 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?

2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 413.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 68752136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).