3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid

C18H23F2N3O2 — CID 154488920

IUPAC3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(C)Cn1cc(CN2CCCC(F)(F)C2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C18H23F2N3O2/c1-12(2)8-23-10-13(9-22-7-3-6-18(19,20)11-22)14-4-5-15(17(24)25)21-16(14)23/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,24,25)
InChIKeySBDRJXTZIGMENU-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.62
Rot. Bonds5

About 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid

3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 154488920) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID154488920
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCC(C)Cn1cc(CN2CCCC(F)(F)C2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C18H23F2N3O2/c1-12(2)8-23-10-13(9-22-7-3-6-18(19,20)11-22)14-4-5-15(17(24)25)21-16(14)23/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,24,25)
InChIKeySBDRJXTZIGMENU-UHFFFAOYSA-N
XLogP3.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 154488920) is 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid is CC(C)Cn1cc(CN2CCCC(F)(F)C2)c2ccc(C(=O)O)nc21.
What is the InChIKey of 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is SBDRJXTZIGMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-12(2)8-23-10-13(9-22-7-3-6-18(19,20)11-22)14-4-5-15(17(24)25)21-16(14)23/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid?
3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluoropiperidin-1-yl)methyl]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 154488920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).