4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C22H18F3N3O5S — CID 71212601

IUPAC4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1nc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C22H18F3N3O5S/c1-2-31-21-27-16(12-34-21)19-15-11-18(20(29)30)28(17(15)7-8-26-19)9-10-32-13-3-5-14(6-4-13)33-22(23,24)25/h3-8,11-12H,2,9-10H2,1H3,(H,29,30)
InChIKeyXEQVJOLCQXXRPI-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.23
Rot. Bonds9

About 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212601) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212601
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC Name4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCCOc1nc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C22H18F3N3O5S/c1-2-31-21-27-16(12-34-21)19-15-11-18(20(29)30)28(17(15)7-8-26-19)9-10-32-13-3-5-14(6-4-13)33-22(23,24)25/h3-8,11-12H,2,9-10H2,1H3,(H,29,30)
InChIKeyXEQVJOLCQXXRPI-UHFFFAOYSA-N
XLogP5.23
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212601) is 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CCOc1nc(-c2nccc3c2cc(C(=O)O)n3CCOc2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is XEQVJOLCQXXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-2-31-21-27-16(12-34-21)19-15-11-18(20(29)30)28(17(15)7-8-26-19)9-10-32-13-3-5-14(6-4-13)33-22(23,24)25/h3-8,11-12H,2,9-10H2,1H3,(H,29,30).
What are the key properties of 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 493.46 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-1,3-thiazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).