[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate

C18H18BrFN4O4 — CID 87375408

IUPAC[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate
SMILESCCN(OC(C)=O)C(=O)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1
InChIInChI=1S/C18H18BrFN4O4/c1-3-24(28-11(2)25)18(26)15-7-22-17(8-21-15)23-9-13(10-23)27-16-6-12(20)4-5-14(16)19/h4-8,13H,3,9-10H2,1-2H3
InChIKeyFRDPANKUJQFOSS-UHFFFAOYSA-N
MW453.27 g/mol
LogP2.59
Rot. Bonds5

About [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate

[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate (PubChem CID 87375408) has the molecular formula C18H18BrFN4O4 and a molecular weight of 453.27 g/mol. Its IUPAC name is [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate.

Molecular Properties

Compound Name[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate
PubChem CID87375408
Molecular FormulaC18H18BrFN4O4
Molecular Weight453.27 g/mol
Exact Mass452.05
IUPAC Name[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate
SMILESCCN(OC(C)=O)C(=O)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1
InChIInChI=1S/C18H18BrFN4O4/c1-3-24(28-11(2)25)18(26)15-7-22-17(8-21-15)23-9-13(10-23)27-16-6-12(20)4-5-14(16)19/h4-8,13H,3,9-10H2,1-2H3
InChIKeyFRDPANKUJQFOSS-UHFFFAOYSA-N
XLogP2.59
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide
CID 157131466
methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 123414267
5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-pyridin-2-ylpyrazine-2-carboxamide
CID 45380733
5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
CID 45380833
4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid
CID 67300357
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
5-bromo-2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrimidine
CID 68820780
3-(2-bromo-5-fluorophenoxy)azetidine;hydrochloride
CID 67300218
2-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]triazolo[4,5-d]pyrimidin-2-yl]acetic acid
CID 25204790
ethyl 1-[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylate
CID 178142731
3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 66696800
2-(2-bromo-5-fluorophenyl)-1-(5-methylpyrazin-2-yl)ethanone
CID 105090063

Frequently Asked Questions

What is the IUPAC name of [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate?
The IUPAC name of [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate (CID 87375408) is [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate.
What is the SMILES notation for [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate?
The canonical SMILES for [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate is CCN(OC(C)=O)C(=O)c1cnc(N2CC(Oc3cc(F)ccc3Br)C2)cn1.
What is the InChIKey of [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate?
The InChIKey is FRDPANKUJQFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O4/c1-3-24(28-11(2)25)18(26)15-7-22-17(8-21-15)23-9-13(10-23)27-16-6-12(20)4-5-14(16)19/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate?
[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate has a molecular weight of 453.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]-ethylamino] acetate is sourced from PubChem (CID 87375408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).