6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

C12H14F2N2O2 — CID 70979773

IUPAC6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C
InChIInChI=1S/C12H14F2N2O2/c1-11(2)6-16(10(17)18)8-4-7(12(3,13)14)5-15-9(8)11/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyNIETUORHMLYFHR-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.97
Rot. Bonds1

About 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid

6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (PubChem CID 70979773) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
PubChem CID70979773
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid
SMILESCC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C
InChIInChI=1S/C12H14F2N2O2/c1-11(2)6-16(10(17)18)8-4-7(12(3,13)14)5-15-9(8)11/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyNIETUORHMLYFHR-UHFFFAOYSA-N
XLogP2.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid (CID 70979773) is 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is CC(F)(F)c1cnc2c(c1)N(C(=O)O)CC2(C)C.
What is the InChIKey of 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
The InChIKey is NIETUORHMLYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-11(2)6-16(10(17)18)8-4-7(12(3,13)14)5-15-9(8)11/h4-5H,6H2,1-3H3,(H,17,18).
What are the key properties of 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid?
6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 70979773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).