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

C19H8F4N4O3 — CID 58486766

IUPACN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESN#Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)O2
InChIInChI=1S/C19H8F4N4O3/c20-11-2-1-3-12(21)17(11)18(28)27-16-8-25-13(7-26-16)10-5-15-14(4-9(10)6-24)29-19(22,23)30-15/h1-5,7-8H,(H,26,27,28)
InChIKeyVNJQKFCUOWMCAT-UHFFFAOYSA-N
MW416.29 g/mol
LogP3.87
Rot. Bonds3

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

N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide (PubChem CID 58486766) has the molecular formula C19H8F4N4O3 and a molecular weight of 416.29 g/mol. Its IUPAC name is N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide
PubChem CID58486766
Molecular FormulaC19H8F4N4O3
Molecular Weight416.29 g/mol
Exact Mass416.05
IUPAC NameN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESN#Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)O2
InChIInChI=1S/C19H8F4N4O3/c20-11-2-1-3-12(21)17(11)18(28)27-16-8-25-13(7-26-16)10-5-15-14(4-9(10)6-24)29-19(22,23)30-15/h1-5,7-8H,(H,26,27,28)
InChIKeyVNJQKFCUOWMCAT-UHFFFAOYSA-N
XLogP3.87
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide (CID 58486766) is N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide is N#Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OC(F)(F)O2.
What is the InChIKey of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The InChIKey is VNJQKFCUOWMCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F4N4O3/c20-11-2-1-3-12(21)17(11)18(28)27-16-8-25-13(7-26-16)10-5-15-14(4-9(10)6-24)29-19(22,23)30-15/h1-5,7-8H,(H,26,27,28).
What are the key properties of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide has a molecular weight of 416.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 58486766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).