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

C18H20F3N3O2 — CID 118436428

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F3N3O2/c1-23-11-4-5-12(23)8-13(7-11)26-17(25)15-9-24(10-18(19,20)21)16-14(15)3-2-6-22-16/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3
InChIKeyKSAOHIRQOBNYGF-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.38
Rot. Bonds3

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 118436428) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID118436428
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F3N3O2/c1-23-11-4-5-12(23)8-13(7-11)26-17(25)15-9-24(10-18(19,20)21)16-14(15)3-2-6-22-16/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3
InChIKeyKSAOHIRQOBNYGF-UHFFFAOYSA-N
XLogP3.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068422
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068428
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 126842457
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-fluoro-1-(oxolan-3-yl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 132470942
Ethyl 1-(4-methylbenzoyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 145985380
Ethyl 1-(cyclopropanecarbonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 145990804
Ethyl 1-(3-methylbenzoyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 145991384
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068403
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 118436575
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 118436719
(3-Endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-YL 1H-pyrrolo(2,3-B)pyridine-3-carboxylate
CID 24752838
Ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate
CID 2763889

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 118436428) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is KSAOHIRQOBNYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-23-11-4-5-12(23)8-13(7-11)26-17(25)15-9-24(10-18(19,20)21)16-14(15)3-2-6-22-16/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 3.38, 3 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-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 118436428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).