4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C26H18F3N3O4 — CID 71212548

IUPAC4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc4ncccc34)nccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)36-17-8-6-16(7-9-17)35-14-13-32-22-10-12-31-24(20(22)15-23(32)25(33)34)19-3-1-5-21-18(19)4-2-11-30-21/h1-12,15H,13-14H2,(H,33,34)
InChIKeyRLWJLADEICFFEX-UHFFFAOYSA-N
MW493.44 g/mol
LogP5.93
Rot. Bonds7

About 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 71212548) has the molecular formula C26H18F3N3O4 and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID71212548
Molecular FormulaC26H18F3N3O4
Molecular Weight493.44 g/mol
Exact Mass493.12
IUPAC Name4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(-c3cccc4ncccc34)nccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H18F3N3O4/c27-26(28,29)36-17-8-6-16(7-9-17)35-14-13-32-22-10-12-31-24(20(22)15-23(32)25(33)34)19-3-1-5-21-18(19)4-2-11-30-21/h1-12,15H,13-14H2,(H,33,34)
InChIKeyRLWJLADEICFFEX-UHFFFAOYSA-N
XLogP5.93
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 71212548) is 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(-c3cccc4ncccc34)nccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is RLWJLADEICFFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O4/c27-26(28,29)36-17-8-6-16(7-9-17)35-14-13-32-22-10-12-31-24(20(22)15-23(32)25(33)34)19-3-1-5-21-18(19)4-2-11-30-21/h1-12,15H,13-14H2,(H,33,34).
What are the key properties of 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 493.44 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-5-yl-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 71212548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).