(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C18H21F2N3O2 — CID 90068403

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2
InChIInChI=1S/C18H21F2N3O2/c1-22-11-4-5-12(22)8-13(7-11)25-18(24)15-9-23(10-16(19)20)17-14(15)3-2-6-21-17/h2-3,6,9,11-13,16H,4-5,7-8,10H2,1H3
InChIKeyLRPCNAIWLLZZDO-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.08
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 90068403) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID90068403
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2
InChIInChI=1S/C18H21F2N3O2/c1-22-11-4-5-12(22)8-13(7-11)25-18(24)15-9-23(10-16(19)20)17-14(15)3-2-6-21-17/h2-3,6,9,11-13,16H,4-5,7-8,10H2,1H3
InChIKeyLRPCNAIWLLZZDO-UHFFFAOYSA-N
XLogP3.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 90068403) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)F)c3ncccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is LRPCNAIWLLZZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-22-11-4-5-12(22)8-13(7-11)25-18(24)15-9-23(10-16(19)20)17-14(15)3-2-6-21-17/h2-3,6,9,11-13,16H,4-5,7-8,10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 90068403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).