N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide

C18H8ClF4N3O3 — CID 54577974

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1F
InChIInChI=1S/C18H8ClF4N3O3/c19-10-5-14-13(28-18(22,23)29-14)4-9(10)12-6-25-15(7-24-12)26-17(27)8-2-1-3-11(20)16(8)21/h1-7H,(H,25,26,27)
InChIKeyYWEMCROJIOCPSD-UHFFFAOYSA-N
MW425.73 g/mol
LogP4.65
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide (PubChem CID 54577974) has the molecular formula C18H8ClF4N3O3 and a molecular weight of 425.73 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide
PubChem CID54577974
Molecular FormulaC18H8ClF4N3O3
Molecular Weight425.73 g/mol
Exact Mass425.02
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1F
InChIInChI=1S/C18H8ClF4N3O3/c19-10-5-14-13(28-18(22,23)29-14)4-9(10)12-6-25-15(7-24-12)26-17(27)8-2-1-3-11(20)16(8)21/h1-7H,(H,25,26,27)
InChIKeyYWEMCROJIOCPSD-UHFFFAOYSA-N
XLogP4.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide (CID 54577974) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide?
The InChIKey is YWEMCROJIOCPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClF4N3O3/c19-10-5-14-13(28-18(22,23)29-14)4-9(10)12-6-25-15(7-24-12)26-17(27)8-2-1-3-11(20)16(8)21/h1-7H,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide has a molecular weight of 425.73 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide is sourced from PubChem (CID 54577974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).