N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide

C19H14ClF2N3O4 — CID 90394556

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide
SMILESCCc1coc(C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H14ClF2N3O4/c1-3-10-8-27-9(2)17(10)18(26)25-16-7-23-13(6-24-16)11-4-14-15(5-12(11)20)29-19(21,22)28-14/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyCLLMKKLCHLIEDE-UHFFFAOYSA-N
MW421.79 g/mol
LogP4.83
Rot. Bonds4

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide (PubChem CID 90394556) has the molecular formula C19H14ClF2N3O4 and a molecular weight of 421.79 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide
PubChem CID90394556
Molecular FormulaC19H14ClF2N3O4
Molecular Weight421.79 g/mol
Exact Mass421.06
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide
SMILESCCc1coc(C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H14ClF2N3O4/c1-3-10-8-27-9(2)17(10)18(26)25-16-7-23-13(6-24-16)11-4-14-15(5-12(11)20)29-19(21,22)28-14/h4-8H,3H2,1-2H3,(H,24,25,26)
InChIKeyCLLMKKLCHLIEDE-UHFFFAOYSA-N
XLogP4.83
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide (CID 90394556) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide is CCc1coc(C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide?
The InChIKey is CLLMKKLCHLIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O4/c1-3-10-8-27-9(2)17(10)18(26)25-16-7-23-13(6-24-16)11-4-14-15(5-12(11)20)29-19(21,22)28-14/h4-8H,3H2,1-2H3,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide has a molecular weight of 421.79 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-ethyl-2-methylfuran-3-carboxamide is sourced from PubChem (CID 90394556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).