5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide

C23H20BrFN4O4 — CID 157131466

IUPAC5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide
SMILESCCc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1.O=C=O
InChIInChI=1S/C22H20BrFN4O2.CO2/c1-2-14-3-6-16(7-4-14)27-22(29)19-10-26-21(11-25-19)28-12-17(13-28)30-20-9-15(24)5-8-18(20)23;2-1-3/h3-11,17H,2,12-13H2,1H3,(H,27,29);
InChIKeyAJCYUCWDNDTKQF-UHFFFAOYSA-N
MW515.34 g/mol
LogP3.88
Rot. Bonds6

About 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide

5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide (PubChem CID 157131466) has the molecular formula C23H20BrFN4O4 and a molecular weight of 515.34 g/mol. Its IUPAC name is 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide.

Molecular Properties

Compound Name5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide
PubChem CID157131466
Molecular FormulaC23H20BrFN4O4
Molecular Weight515.34 g/mol
Exact Mass514.07
IUPAC Name5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide
SMILESCCc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1.O=C=O
InChIInChI=1S/C22H20BrFN4O2.CO2/c1-2-14-3-6-16(7-4-14)27-22(29)19-10-26-21(11-25-19)28-12-17(13-28)30-20-9-15(24)5-8-18(20)23;2-1-3/h3-11,17H,2,12-13H2,1H3,(H,27,29);
InChIKeyAJCYUCWDNDTKQF-UHFFFAOYSA-N
XLogP3.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 123414267
4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid
CID 67300357
5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(1,3,4-thiadiazol-2-yl)pyrazine-2-carboxamide
CID 45380833
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]pyrazine-2-carbonyl]-ethylamino] acetate
CID 87375408
N-(4-ethylphenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278327
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109284169
ethyl 4-[[5-(4-methylpiperidin-1-yl)pyrazine-2-carbonyl]amino]benzoate
CID 109275343
5-(2,3-dihydroindol-1-yl)-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109290486
5-[butyl(methyl)amino]-N-(4-ethylphenyl)pyrazine-2-carboxamide
CID 109288366
N-(2,4-difluorophenyl)-5-(4-ethylanilino)pyrazine-2-carboxamide
CID 109291695
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide?
The IUPAC name of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide (CID 157131466) is 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide.
What is the SMILES notation for 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide?
The canonical SMILES for 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide is CCc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1.O=C=O.
What is the InChIKey of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide?
The InChIKey is AJCYUCWDNDTKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN4O2.CO2/c1-2-14-3-6-16(7-4-14)27-22(29)19-10-26-21(11-25-19)28-12-17(13-28)30-20-9-15(24)5-8-18(20)23;2-1-3/h3-11,17H,2,12-13H2,1H3,(H,27,29);.
What are the key properties of 5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide?
5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide has a molecular weight of 515.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 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]-N-(4-ethylphenyl)pyrazine-2-carboxamide;carbon dioxide is sourced from PubChem (CID 157131466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).