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

C18H12ClF2N3O4 — CID 90394537

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1coc(C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O4/c1-8-7-26-9(2)16(8)17(25)24-15-6-22-12(5-23-15)10-3-13-14(4-11(10)19)28-18(20,21)27-13/h3-7H,1-2H3,(H,23,24,25)
InChIKeyLFWZTWLDOAVZGX-UHFFFAOYSA-N
MW407.76 g/mol
LogP4.58
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide (PubChem CID 90394537) has the molecular formula C18H12ClF2N3O4 and a molecular weight of 407.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide
PubChem CID90394537
Molecular FormulaC18H12ClF2N3O4
Molecular Weight407.76 g/mol
Exact Mass407.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide
SMILESCc1coc(C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H12ClF2N3O4/c1-8-7-26-9(2)16(8)17(25)24-15-6-22-12(5-23-15)10-3-13-14(4-11(10)19)28-18(20,21)27-13/h3-7H,1-2H3,(H,23,24,25)
InChIKeyLFWZTWLDOAVZGX-UHFFFAOYSA-N
XLogP4.58
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 54.58
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]-2,4-dimethylfuran-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide (CID 90394537) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide is Cc1coc(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]-2,4-dimethylfuran-3-carboxamide?
The InChIKey is LFWZTWLDOAVZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O4/c1-8-7-26-9(2)16(8)17(25)24-15-6-22-12(5-23-15)10-3-13-14(4-11(10)19)28-18(20,21)27-13/h3-7H,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethylfuran-3-carboxamide has a molecular weight of 407.76 g/mol, XLogP of 4.58, 3 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]-2,4-dimethylfuran-3-carboxamide is sourced from PubChem (CID 90394537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).