N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C28H31FN4O2 — CID 59700233

About N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 59700233) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 59700233
• Molecular Formula: C28H31FN4O2
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: CCN(C)CCN(CC)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1F
• InChI: InChI=1S/C28H31FN4O2/c1-5-32(3)13-14-33(6-2)28(34)23-15-19(11-12-25(23)29)20-16-22-24(18-31-27(22)30-17-20)21-9-7-8-10-26(21)35-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,30,31)
• InChIKey: LHCLVZHUNFGCKO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 59700233) is N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCN(C)CCN(CC)C(=O)c1cc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)ccc1F.

What is the InChIKey of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is LHCLVZHUNFGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-5-32(3)13-14-33(6-2)28(34)23-15-19(11-12-25(23)29)20-16-22-24(18-31-27(22)30-17-20)21-9-7-8-10-26(21)35-4/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,30,31).

What are the key properties of N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?

N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 474.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-[ethyl(methyl)amino]ethyl]-2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 59700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).