3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide

C29H26FN5O2 — CID 91459904

About 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide

3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide (PubChem CID 91459904) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide
• PubChem CID: 91459904
• Molecular Formula: C29H26FN5O2
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide
• SMILES: CCN(C)Cc1ccccc1-c1ccc(-c2ncc3ncn(-c4cccc(C(N)=O)c4)c3c2O)c(F)c1
• InChI: InChI=1S/C29H26FN5O2/c1-3-34(2)16-20-7-4-5-10-22(20)18-11-12-23(24(30)14-18)26-28(36)27-25(15-32-26)33-17-35(27)21-9-6-8-19(13-21)29(31)37/h4-15,17,36H,3,16H2,1-2H3,(H2,31,37)
• InChIKey: BTANLJMLPMVOIF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide?

The IUPAC name of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide (CID 91459904) is 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide.

What is the SMILES notation for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide?

The canonical SMILES for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide is CCN(C)Cc1ccccc1-c1ccc(-c2ncc3ncn(-c4cccc(C(N)=O)c4)c3c2O)c(F)c1.

What is the InChIKey of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide?

The InChIKey is BTANLJMLPMVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-3-34(2)16-20-7-4-5-10-22(20)18-11-12-23(24(30)14-18)26-28(36)27-25(15-32-26)33-17-35(27)21-9-6-8-19(13-21)29(31)37/h4-15,17,36H,3,16H2,1-2H3,(H2,31,37).

What are the key properties of 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide?

3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide has a molecular weight of 495.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]-2-fluorophenyl]-7-hydroxyimidazo[4,5-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 91459904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).