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N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide

C20H16ClF2N3O4 — CID 90394531

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide
SMILESCc1coc(C(C)C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)8-28-18)19(27)26-16-7-24-13(6-25-16)11-4-14-15(5-12(11)21)30-20(22,23)29-14/h4-9H,1-3H3,(H,25,26,27)
InChIKeyXRZZWNKXMNPCJI-UHFFFAOYSA-N
MW435.81 g/mol
LogP5.40
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide (PubChem CID 90394531) has the molecular formula C20H16ClF2N3O4 and a molecular weight of 435.81 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide
PubChem CID90394531
Molecular FormulaC20H16ClF2N3O4
Molecular Weight435.81 g/mol
Exact Mass435.08
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide
SMILESCc1coc(C(C)C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)8-28-18)19(27)26-16-7-24-13(6-25-16)11-4-14-15(5-12(11)21)30-20(22,23)29-14/h4-9H,1-3H3,(H,25,26,27)
InChIKeyXRZZWNKXMNPCJI-UHFFFAOYSA-N
XLogP5.40
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.81
LogP ≤ 55.40
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-methyl-2-propan-2-ylfuran-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide (CID 90394531) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide is Cc1coc(C(C)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-methyl-2-propan-2-ylfuran-3-carboxamide?
The InChIKey is XRZZWNKXMNPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)8-28-18)19(27)26-16-7-24-13(6-25-16)11-4-14-15(5-12(11)21)30-20(22,23)29-14/h4-9H,1-3H3,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4-methyl-2-propan-2-ylfuran-3-carboxamide has a molecular weight of 435.81 g/mol, XLogP of 5.40, 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-methyl-2-propan-2-ylfuran-3-carboxamide is sourced from PubChem (CID 90394531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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