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

C17H11ClF2N4O4 — CID 71526506

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C17H11ClF2N4O4/c1-7-8(2)28-24-15(7)16(25)23-14-6-21-11(5-22-14)9-3-12-13(4-10(9)18)27-17(19,20)26-12/h3-6H,1-2H3,(H,22,23,25)
InChIKeyIFMRSEAAUPVAGM-UHFFFAOYSA-N
MW408.75 g/mol
LogP3.98
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 71526506) has the molecular formula C17H11ClF2N4O4 and a molecular weight of 408.75 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID71526506
Molecular FormulaC17H11ClF2N4O4
Molecular Weight408.75 g/mol
Exact Mass408.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C17H11ClF2N4O4/c1-7-8(2)28-24-15(7)16(25)23-14-6-21-11(5-22-14)9-3-12-13(4-10(9)18)27-17(19,20)26-12/h3-6H,1-2H3,(H,22,23,25)
InChIKeyIFMRSEAAUPVAGM-UHFFFAOYSA-N
XLogP3.98
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (CID 71526506) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is IFMRSEAAUPVAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O4/c1-7-8(2)28-24-15(7)16(25)23-14-6-21-11(5-22-14)9-3-12-13(4-10(9)18)27-17(19,20)26-12/h3-6H,1-2H3,(H,22,23,25).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 408.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4,5-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 71526506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).