1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C21H10F6N4O4 — CID 10097333

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2cc(F)c(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2F)ccn1
InChIInChI=1S/C21H10F6N4O4/c22-14-8-18(33-12-3-4-29-11(5-12)9-28)15(23)7-16(14)31-19(32)30-10-1-2-17-13(6-10)20(24,25)35-21(26,27)34-17/h1-8H,(H2,30,31,32)
InChIKeyVGZVBYLXMZQKQY-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.68
Rot. Bonds4

About 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10097333) has the molecular formula C21H10F6N4O4 and a molecular weight of 496.32 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10097333
Molecular FormulaC21H10F6N4O4
Molecular Weight496.32 g/mol
Exact Mass496.06
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2cc(F)c(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2F)ccn1
InChIInChI=1S/C21H10F6N4O4/c22-14-8-18(33-12-3-4-29-11(5-12)9-28)15(23)7-16(14)31-19(32)30-10-1-2-17-13(6-10)20(24,25)35-21(26,27)34-17/h1-8H,(H2,30,31,32)
InChIKeyVGZVBYLXMZQKQY-UHFFFAOYSA-N
XLogP5.68
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10097333) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is N#Cc1cc(Oc2cc(F)c(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2F)ccn1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is VGZVBYLXMZQKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N4O4/c22-14-8-18(33-12-3-4-29-11(5-12)9-28)15(23)7-16(14)31-19(32)30-10-1-2-17-13(6-10)20(24,25)35-21(26,27)34-17/h1-8H,(H2,30,31,32).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 496.32 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2,5-difluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10097333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).