3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid

C23H23FN4O4S — CID 156711276

About 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid

3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 156711276) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
• PubChem CID: 156711276
• Molecular Formula: C23H23FN4O4S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.14
• IUPAC Name: 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
• SMILES: CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ncc(F)c43)ccn2)sc1C(=O)O
• InChI: InChI=1S/C23H23FN4O4S/c1-4-32-18-11-19(33-21(18)23(29)30)17-10-14(5-6-26-17)25-7-8-28-13(2)9-15-20(28)16(24)12-27-22(15)31-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,25,26)(H,29,30)
• InChIKey: XWIDTNQIKGNDQJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid (CID 156711276) is 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ncc(F)c43)ccn2)sc1C(=O)O.

What is the InChIKey of 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?

The InChIKey is XWIDTNQIKGNDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-4-32-18-11-19(33-21(18)23(29)30)17-10-14(5-6-26-17)25-7-8-28-13(2)9-15-20(28)16(24)12-27-22(15)31-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,25,26)(H,29,30).

What are the key properties of 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid?

3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156711276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).