7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

C22H17F3N2O4 — CID 42648108

IUPAC7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1
InChIInChI=1S/C22H17F3N2O4/c1-31-15-7-5-12(6-8-15)16-10-18(28)26-19-17(21(29)30)11-27(20(16)19)14-4-2-3-13(9-14)22(23,24)25/h2-9,11,16H,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyOCOUMWAPOFIDBD-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.68
Rot. Bonds4

About 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 42648108) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID42648108
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1
InChIInChI=1S/C22H17F3N2O4/c1-31-15-7-5-12(6-8-15)16-10-18(28)26-19-17(21(29)30)11-27(20(16)19)14-4-2-3-13(9-14)22(23,24)25/h2-9,11,16H,10H2,1H3,(H,26,28)(H,29,30)
InChIKeyOCOUMWAPOFIDBD-UHFFFAOYSA-N
XLogP4.68
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 42648108) is 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is COc1ccc(C2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is OCOUMWAPOFIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-31-15-7-5-12(6-8-15)16-10-18(28)26-19-17(21(29)30)11-27(20(16)19)14-4-2-3-13(9-14)22(23,24)25/h2-9,11,16H,10H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid?
7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 430.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 42648108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).