5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

C14H12F3N3O2 — CID 67111140

IUPAC5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)Cn1c(C(F)(F)F)c(C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C14H12F3N3O2/c1-7(2)6-20-11(14(15,16)17)10(13(21)22)9-3-8(4-18)5-19-12(9)20/h3,5,7H,6H2,1-2H3,(H,21,22)
InChIKeyPYDPXJLFIABYIQ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.28
Rot. Bonds3

About 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 67111140) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID67111140
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(C)Cn1c(C(F)(F)F)c(C(=O)O)c2cc(C#N)cnc21
InChIInChI=1S/C14H12F3N3O2/c1-7(2)6-20-11(14(15,16)17)10(13(21)22)9-3-8(4-18)5-19-12(9)20/h3,5,7H,6H2,1-2H3,(H,21,22)
InChIKeyPYDPXJLFIABYIQ-UHFFFAOYSA-N
XLogP3.28
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 67111140) is 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is CC(C)Cn1c(C(F)(F)F)c(C(=O)O)c2cc(C#N)cnc21.
What is the InChIKey of 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is PYDPXJLFIABYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-7(2)6-20-11(14(15,16)17)10(13(21)22)9-3-8(4-18)5-19-12(9)20/h3,5,7H,6H2,1-2H3,(H,21,22).
What are the key properties of 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(2-methylpropyl)-2-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 67111140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).