5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

C10H9F3N2O3 — CID 166000150

IUPAC5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)9(18)15-2-1-6-5(4-15)3-7(14-6)8(16)17/h3,14H,1-2,4H2,(H,16,17)
InChIKeyQWHRNMLYPZQYGG-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.16
Rot. Bonds1

About 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid

5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 166000150) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID166000150
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)9(18)15-2-1-6-5(4-15)3-7(14-6)8(16)17/h3,14H,1-2,4H2,(H,16,17)
InChIKeyQWHRNMLYPZQYGG-UHFFFAOYSA-N
XLogP1.16
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 166000150) is 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c([nH]1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is QWHRNMLYPZQYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)9(18)15-2-1-6-5(4-15)3-7(14-6)8(16)17/h3,14H,1-2,4H2,(H,16,17).
What are the key properties of 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid?
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 262.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 166000150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).