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

C17H8ClF3N4O3 — CID 54578184

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F
InChIInChI=1S/C17H8ClF3N4O3/c18-10-4-14-13(27-17(20,21)28-14)3-9(10)12-6-24-15(7-23-12)25-16(26)8-1-2-22-5-11(8)19/h1-7H,(H,24,25,26)
InChIKeyWLIZEUBIPLIFHN-UHFFFAOYSA-N
MW408.72 g/mol
LogP3.90
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide (PubChem CID 54578184) has the molecular formula C17H8ClF3N4O3 and a molecular weight of 408.72 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
PubChem CID54578184
Molecular FormulaC17H8ClF3N4O3
Molecular Weight408.72 g/mol
Exact Mass408.02
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F
InChIInChI=1S/C17H8ClF3N4O3/c18-10-4-14-13(27-17(20,21)28-14)3-9(10)12-6-24-15(7-23-12)25-16(26)8-1-2-22-5-11(8)19/h1-7H,(H,24,25,26)
InChIKeyWLIZEUBIPLIFHN-UHFFFAOYSA-N
XLogP3.90
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 53.90
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]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide (CID 54578184) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide?
The InChIKey is WLIZEUBIPLIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N4O3/c18-10-4-14-13(27-17(20,21)28-14)3-9(10)12-6-24-15(7-23-12)25-16(26)8-1-2-22-5-11(8)19/h1-7H,(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]-3-fluoropyridine-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide has a molecular weight of 408.72 g/mol, XLogP of 3.90, 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]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 54578184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).