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

C27H20BrFN4O4 — CID 67300357

IUPAC4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3cnc(N4CC(Oc5cc(F)ccc5Br)C4)cn3)cc2)cc1
InChIInChI=1S/C27H20BrFN4O4/c28-22-10-7-19(29)11-24(22)37-21-14-33(15-21)25-13-30-23(12-31-25)26(34)32-20-8-5-17(6-9-20)16-1-3-18(4-2-16)27(35)36/h1-13,21H,14-15H2,(H,32,34)(H,35,36)
InChIKeyMVRANYMOWIVQQE-UHFFFAOYSA-N
MW563.38 g/mol
LogP5.26
Rot. Bonds7

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

4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 67300357) has the molecular formula C27H20BrFN4O4 and a molecular weight of 563.38 g/mol. Its IUPAC name is 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid
PubChem CID67300357
Molecular FormulaC27H20BrFN4O4
Molecular Weight563.38 g/mol
Exact Mass562.07
IUPAC Name4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(NC(=O)c3cnc(N4CC(Oc5cc(F)ccc5Br)C4)cn3)cc2)cc1
InChIInChI=1S/C27H20BrFN4O4/c28-22-10-7-19(29)11-24(22)37-21-14-33(15-21)25-13-30-23(12-31-25)26(34)32-20-8-5-17(6-9-20)16-1-3-18(4-2-16)27(35)36/h1-13,21H,14-15H2,(H,32,34)(H,35,36)
InChIKeyMVRANYMOWIVQQE-UHFFFAOYSA-N
XLogP5.26
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid (CID 67300357) is 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(NC(=O)c3cnc(N4CC(Oc5cc(F)ccc5Br)C4)cn3)cc2)cc1.
What is the InChIKey of 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid?
The InChIKey is MVRANYMOWIVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrFN4O4/c28-22-10-7-19(29)11-24(22)37-21-14-33(15-21)25-13-30-23(12-31-25)26(34)32-20-8-5-17(6-9-20)16-1-3-18(4-2-16)27(35)36/h1-13,21H,14-15H2,(H,32,34)(H,35,36).
What are the key properties of 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid?
4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 563.38 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 67300357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).