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

C19H10ClF4N3O3 — CID 58487020

IUPACN-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H10ClF4N3O3/c20-10-5-15-14(29-8-19(23,24)30-15)4-9(10)13-6-26-16(7-25-13)27-18(28)17-11(21)2-1-3-12(17)22/h1-7H,8H2,(H,26,27,28)
InChIKeySCGKWKPIMGYORN-UHFFFAOYSA-N
MW439.75 g/mol
LogP4.69
Rot. Bonds3

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

N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide (PubChem CID 58487020) has the molecular formula C19H10ClF4N3O3 and a molecular weight of 439.75 g/mol. Its IUPAC name is N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide
PubChem CID58487020
Molecular FormulaC19H10ClF4N3O3
Molecular Weight439.75 g/mol
Exact Mass439.03
IUPAC NameN-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H10ClF4N3O3/c20-10-5-15-14(29-8-19(23,24)30-15)4-9(10)13-6-26-16(7-25-13)27-18(28)17-11(21)2-1-3-12(17)22/h1-7H,8H2,(H,26,27,28)
InChIKeySCGKWKPIMGYORN-UHFFFAOYSA-N
XLogP4.69
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.75
LogP ≤ 54.69
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-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide (CID 58487020) is N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F.
What is the InChIKey of N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
The InChIKey is SCGKWKPIMGYORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N3O3/c20-10-5-15-14(29-8-19(23,24)30-15)4-9(10)13-6-26-16(7-25-13)27-18(28)17-11(21)2-1-3-12(17)22/h1-7H,8H2,(H,26,27,28).
What are the key properties of N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide?
N-[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide has a molecular weight of 439.75 g/mol, XLogP of 4.69, 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-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 58487020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).