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

C20H11F3N4O3 — CID 58487279

IUPACN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1cnc(-c2cc3c(cc2C#N)OC(F)(F)O3)cn1
InChIInChI=1S/C20H11F3N4O3/c1-10-2-3-12(21)5-13(10)19(28)27-18-9-25-15(8-26-18)14-6-17-16(4-11(14)7-24)29-20(22,23)30-17/h2-6,8-9H,1H3,(H,26,27,28)
InChIKeyKYFXAWHBSJCRLV-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.04
Rot. Bonds3

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

N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide (PubChem CID 58487279) has the molecular formula C20H11F3N4O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
PubChem CID58487279
Molecular FormulaC20H11F3N4O3
Molecular Weight412.33 g/mol
Exact Mass412.08
IUPAC NameN-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1cnc(-c2cc3c(cc2C#N)OC(F)(F)O3)cn1
InChIInChI=1S/C20H11F3N4O3/c1-10-2-3-12(21)5-13(10)19(28)27-18-9-25-15(8-26-18)14-6-17-16(4-11(14)7-24)29-20(22,23)30-17/h2-6,8-9H,1H3,(H,26,27,28)
InChIKeyKYFXAWHBSJCRLV-UHFFFAOYSA-N
XLogP4.04
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.04
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]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide (CID 58487279) is N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1cnc(-c2cc3c(cc2C#N)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is KYFXAWHBSJCRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O3/c1-10-2-3-12(21)5-13(10)19(28)27-18-9-25-15(8-26-18)14-6-17-16(4-11(14)7-24)29-20(22,23)30-17/h2-6,8-9H,1H3,(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]-5-fluoro-2-methylbenzamide?
N-[5-(6-cyano-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 412.33 g/mol, XLogP of 4.04, 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]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 58487279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).