methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate

C23H20BrFN4O4S — CID 123414267

IUPACmethyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1
InChIInChI=1S/C23H20BrFN4O4S/c1-32-22(30)13-34-17-5-3-15(4-6-17)28-23(31)19-9-27-21(10-26-19)29-11-16(12-29)33-20-8-14(25)2-7-18(20)24/h2-10,16H,11-13H2,1H3,(H,28,31)
InChIKeyJKHKNURJXTWWMC-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.16
Rot. Bonds8

About methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate

methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate (PubChem CID 123414267) has the molecular formula C23H20BrFN4O4S and a molecular weight of 547.41 g/mol. Its IUPAC name is methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
PubChem CID123414267
Molecular FormulaC23H20BrFN4O4S
Molecular Weight547.41 g/mol
Exact Mass546.04
IUPAC Namemethyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1
InChIInChI=1S/C23H20BrFN4O4S/c1-32-22(30)13-34-17-5-3-15(4-6-17)28-23(31)19-9-27-21(10-26-19)29-11-16(12-29)33-20-8-14(25)2-7-18(20)24/h2-10,16H,11-13H2,1H3,(H,28,31)
InChIKeyJKHKNURJXTWWMC-UHFFFAOYSA-N
XLogP4.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate with MolForge

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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
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-(3-chloro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide
CID 109275297
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-5-[3-[(3-methoxyazetidin-1-yl)methyl]azetidin-1-yl]pyrazine-2-carboxamide
CID 166507696
5-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109289360
methyl 2-[[4-[(2-bromo-5-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 46611840
N-(4-ethylphenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278327
[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]pyrazin-2-yl]tetrazol-2-yl] butanoate
CID 175263110
ethyl 4-[[5-(4-methylpiperidin-1-yl)pyrazine-2-carbonyl]amino]benzoate
CID 109275343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate (CID 123414267) is methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate is COC(=O)CSc1ccc(NC(=O)c2cnc(N3CC(Oc4cc(F)ccc4Br)C3)cn2)cc1.
What is the InChIKey of methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
The InChIKey is JKHKNURJXTWWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O4S/c1-32-22(30)13-34-17-5-3-15(4-6-17)28-23(31)19-9-27-21(10-26-19)29-11-16(12-29)33-20-8-14(25)2-7-18(20)24/h2-10,16H,11-13H2,1H3,(H,28,31).
What are the key properties of methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate?
methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate has a molecular weight of 547.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate is sourced from PubChem (CID 123414267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).