1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

C20H12F2N4O4 — CID 10092959

About 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea

1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (PubChem CID 10092959) has the molecular formula C20H12F2N4O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
• PubChem CID: 10092959
• Molecular Formula: C20H12F2N4O4
• Molecular Weight: 410.34 g/mol
• Exact Mass: 410.08
• IUPAC Name: 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
• SMILES: N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)ccn1
• InChI: InChI=1S/C20H12F2N4O4/c21-20(22)29-17-6-3-13(10-18(17)30-20)26-19(27)25-12-1-4-15(5-2-12)28-16-7-8-24-14(9-16)11-23/h1-10H,(H2,25,26,27)
• InChIKey: JHYFPUNWYURQKC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.34
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?

The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (CID 10092959) is 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?

The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)ccn1.

What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?

The InChIKey is JHYFPUNWYURQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O4/c21-20(22)29-17-6-3-13(10-18(17)30-20)26-19(27)25-12-1-4-15(5-2-12)28-16-7-8-24-14(9-16)11-23/h1-10H,(H2,25,26,27).

What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea?

1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea has a molecular weight of 410.34 g/mol, XLogP of 4.71, 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]phenyl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 10092959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).