N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide

C20H13F4N3O3 — CID 58486808

IUPACN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OCC(F)(F)O2
InChIInChI=1S/C20H13F4N3O3/c1-10-5-16-15(29-9-20(23,24)30-16)6-11(10)14-7-26-17(8-25-14)27-19(28)18-12(21)3-2-4-13(18)22/h2-8H,9H2,1H3,(H,26,27,28)
InChIKeyUPDAXLJKWTYMQG-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.35
Rot. Bonds3

About N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide

N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide (PubChem CID 58486808) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide
PubChem CID58486808
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC NameN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OCC(F)(F)O2
InChIInChI=1S/C20H13F4N3O3/c1-10-5-16-15(29-9-20(23,24)30-16)6-11(10)14-7-26-17(8-25-14)27-19(28)18-12(21)3-2-4-13(18)22/h2-8H,9H2,1H3,(H,26,27,28)
InChIKeyUPDAXLJKWTYMQG-UHFFFAOYSA-N
XLogP4.35
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide (CID 58486808) is N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(F)cccc3F)cn1)OCC(F)(F)O2.
What is the InChIKey of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The InChIKey is UPDAXLJKWTYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-10-5-16-15(29-9-20(23,24)30-16)6-11(10)14-7-26-17(8-25-14)27-19(28)18-12(21)3-2-4-13(18)22/h2-8H,9H2,1H3,(H,26,27,28).
What are the key properties of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide has a molecular weight of 419.33 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 58486808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).