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

C18H10ClF4N3O4 — CID 90394515

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
SMILESCc1coc(C(F)F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H10ClF4N3O4/c1-7-6-28-15(16(20)21)14(7)17(27)26-13-5-24-10(4-25-13)8-2-11-12(3-9(8)19)30-18(22,23)29-11/h2-6,16H,1H3,(H,25,26,27)
InChIKeyGAGAHJLCMJPEQJ-UHFFFAOYSA-N
MW443.74 g/mol
LogP5.21
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide (PubChem CID 90394515) has the molecular formula C18H10ClF4N3O4 and a molecular weight of 443.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
PubChem CID90394515
Molecular FormulaC18H10ClF4N3O4
Molecular Weight443.74 g/mol
Exact Mass443.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide
SMILESCc1coc(C(F)F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H10ClF4N3O4/c1-7-6-28-15(16(20)21)14(7)17(27)26-13-5-24-10(4-25-13)8-2-11-12(3-9(8)19)30-18(22,23)29-11/h2-6,16H,1H3,(H,25,26,27)
InChIKeyGAGAHJLCMJPEQJ-UHFFFAOYSA-N
XLogP5.21
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.21
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]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide (CID 90394515) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide is Cc1coc(C(F)F)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]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
The InChIKey is GAGAHJLCMJPEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O4/c1-7-6-28-15(16(20)21)14(7)17(27)26-13-5-24-10(4-25-13)8-2-11-12(3-9(8)19)30-18(22,23)29-11/h2-6,16H,1H3,(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]-2-(difluoromethyl)-4-methylfuran-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)-4-methylfuran-3-carboxamide has a molecular weight of 443.74 g/mol, XLogP of 5.21, 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]-2-(difluoromethyl)-4-methylfuran-3-carboxamide is sourced from PubChem (CID 90394515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).