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

IUPAC3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ncc(F)c43)ccn2)sc1C(=O)O
InChIInChI=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)
InChIKeyXWIDTNQIKGNDQJ-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.82
Rot. Bonds9

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 Name3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID156711276
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name3-ethoxy-5-[4-[2-(7-fluoro-4-methoxy-2-methylpyrrolo[3,2-c]pyridin-1-yl)ethylamino]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3c(C)cc4c(OC)ncc(F)c43)ccn2)sc1C(=O)O
InChIInChI=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)
InChIKeyXWIDTNQIKGNDQJ-UHFFFAOYSA-N
XLogP4.82
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).