ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

C25H34FN3O3 — CID 142590020

IUPACethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C25H34FN3O3/c1-4-31-25(30)23-16(3)29(24-22(23)11-18(26)12-27-24)15(2)17-5-7-19(8-6-17)28-13-21(14-28)32-20-9-10-20/h11-12,15,17,19-21H,4-10,13-14H2,1-3H3/t15-,17?,19?/m1/s1
InChIKeyGWTJKJJDFXIMLW-LSJNQWAISA-N
MW443.56 g/mol
LogP4.64
Rot. Bonds7

About ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 142590020) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID142590020
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Nameethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C25H34FN3O3/c1-4-31-25(30)23-16(3)29(24-22(23)11-18(26)12-27-24)15(2)17-5-7-19(8-6-17)28-13-21(14-28)32-20-9-10-20/h11-12,15,17,19-21H,4-10,13-14H2,1-3H3/t15-,17?,19?/m1/s1
InChIKeyGWTJKJJDFXIMLW-LSJNQWAISA-N
XLogP4.64
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

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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
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 90068403
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 118436428
(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
Ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate
CID 2763889
Butyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 135058970
Methyl 5-fluoro-2-methyl-1H-pyrrolo[2,3-B]pyridine-3-carboxylate
CID 58365050
ethyl 4-amino-1-(3,4-difluorobenzyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 71209202

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate (CID 142590020) is ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12.
What is the InChIKey of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is GWTJKJJDFXIMLW-LSJNQWAISA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-4-31-25(30)23-16(3)29(24-22(23)11-18(26)12-27-24)15(2)17-5-7-19(8-6-17)28-13-21(14-28)32-20-9-10-20/h11-12,15,17,19-21H,4-10,13-14H2,1-3H3/t15-,17?,19?/m1/s1.
What are the key properties of ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142590020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).