N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide

C18H14F3N3O3 — CID 123667540

IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide
SMILESC=CC(F)=C(C)C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIInChI=1S/C18H14F3N3O3/c1-4-12(19)10(3)17(25)24-16-8-22-13(7-23-16)11-6-15-14(5-9(11)2)26-18(20,21)27-15/h4-8H,1H2,2-3H3,(H,23,24,25)
InChIKeyPYJKPLINXACNCP-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.14
Rot. Bonds4

About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide

N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide (PubChem CID 123667540) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide
PubChem CID123667540
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide
SMILESC=CC(F)=C(C)C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIInChI=1S/C18H14F3N3O3/c1-4-12(19)10(3)17(25)24-16-8-22-13(7-23-16)11-6-15-14(5-9(11)2)26-18(20,21)27-15/h4-8H,1H2,2-3H3,(H,23,24,25)
InChIKeyPYJKPLINXACNCP-UHFFFAOYSA-N
XLogP4.14
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide (CID 123667540) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide is C=CC(F)=C(C)C(=O)Nc1cnc(-c2cc3c(cc2C)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide?
The InChIKey is PYJKPLINXACNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-4-12(19)10(3)17(25)24-16-8-22-13(7-23-16)11-6-15-14(5-9(11)2)26-18(20,21)27-15/h4-8H,1H2,2-3H3,(H,23,24,25).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide has a molecular weight of 377.32 g/mol, XLogP of 4.14, 4 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-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylpenta-2,4-dienamide is sourced from PubChem (CID 123667540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).