ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H21BrClN3O3 — CID 177214319

IUPACethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(Cc3ncc(-c4cccc(Br)c4Cl)nc3OC)CC21
InChIInChI=1S/C20H21BrClN3O3/c1-3-28-20(26)17-12-8-25(9-13(12)17)10-16-19(27-2)24-15(7-23-16)11-5-4-6-14(21)18(11)22/h4-7,12-13,17H,3,8-10H2,1-2H3
InChIKeyFIGTWBHIZYIJCM-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.81
Rot. Bonds6

About ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 177214319) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID177214319
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC Nameethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(Cc3ncc(-c4cccc(Br)c4Cl)nc3OC)CC21
InChIInChI=1S/C20H21BrClN3O3/c1-3-28-20(26)17-12-8-25(9-13(12)17)10-16-19(27-2)24-15(7-23-16)11-5-4-6-14(21)18(11)22/h4-7,12-13,17H,3,8-10H2,1-2H3
InChIKeyFIGTWBHIZYIJCM-UHFFFAOYSA-N
XLogP3.81
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
CID 166516806
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
ethyl 1-[[6-(3-bromo-2-chlorophenyl)-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 177214546
N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
CID 139429523
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
CID 139429506
(1S,5R)-3-[[5-[2-chloro-3-[2-chloro-3-[(3-methyl-4-oxopyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 177214423
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane
CID 177215260
[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
CID 167374330
ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 170227255
6-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptane
CID 170227895

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 177214319) is ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CN(Cc3ncc(-c4cccc(Br)c4Cl)nc3OC)CC21.
What is the InChIKey of ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is FIGTWBHIZYIJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-3-28-20(26)17-12-8-25(9-13(12)17)10-16-19(27-2)24-15(7-23-16)11-5-4-6-14(21)18(11)22/h4-7,12-13,17H,3,8-10H2,1-2H3.
What are the key properties of ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 466.76 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 177214319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).