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

C26H22F2N4O3 — CID 67374830

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

2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 67374830) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
• PubChem CID: 67374830
• Molecular Formula: C26H22F2N4O3
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
• SMILES: Cc1c(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(C(N)=O)c4F)c3c2)cccc1N1CCOCC1
• InChI: InChI=1S/C26H22F2N4O3/c1-14-16(3-2-4-21(14)32-7-9-35-10-8-32)15-11-18-19(13-31-26(18)30-12-15)24(33)22-20(27)6-5-17(23(22)28)25(29)34/h2-6,11-13H,7-10H2,1H3,(H2,29,34)(H,30,31)
• InChIKey: MEKCMMCPFTVBME-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 67374830) is 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

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

The canonical SMILES for 2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is Cc1c(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(C(N)=O)c4F)c3c2)cccc1N1CCOCC1.

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

The InChIKey is MEKCMMCPFTVBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-14-16(3-2-4-21(14)32-7-9-35-10-8-32)15-11-18-19(13-31-26(18)30-12-15)24(33)22-20(27)6-5-17(23(22)28)25(29)34/h2-6,11-13H,7-10H2,1H3,(H2,29,34)(H,30,31).

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

2,4-difluoro-3-[5-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 476.48 g/mol, XLogP of 3.98, 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-(2-methyl-3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 67374830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).