(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C19H23F2N3O2 — CID 90068422

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2
InChIInChI=1S/C19H23F2N3O2/c1-23-12-4-2-5-13(23)9-14(8-12)26-19(25)16-10-24(11-17(20)21)18-15(16)6-3-7-22-18/h3,6-7,10,12-14,17H,2,4-5,8-9,11H2,1H3
InChIKeyJSFLEFPDYVHBFL-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.47
Rot. Bonds4

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 90068422) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID90068422
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2
InChIInChI=1S/C19H23F2N3O2/c1-23-12-4-2-5-13(23)9-14(8-12)26-19(25)16-10-24(11-17(20)21)18-15(16)6-3-7-22-18/h3,6-7,10,12-14,17H,2,4-5,8-9,11H2,1H3
InChIKeyJSFLEFPDYVHBFL-UHFFFAOYSA-N
XLogP3.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 90068422) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CN1C2CCCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is JSFLEFPDYVHBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-23-12-4-2-5-13(23)9-14(8-12)26-19(25)16-10-24(11-17(20)21)18-15(16)6-3-7-22-18/h3,6-7,10,12-14,17H,2,4-5,8-9,11H2,1H3.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 90068422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).