1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone

C25H19F2N3O3 — CID 58347283

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone (PubChem CID 58347283) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone
• PubChem CID: 58347283
• Molecular Formula: C25H19F2N3O3
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.14
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ncc2c1
• InChI: InChI=1S/C25H19F2N3O3/c1-14-2-5-18(29-23(14)15-3-6-19-16(10-15)13-28-30-19)12-22(31)24(8-9-24)17-4-7-20-21(11-17)33-25(26,27)32-20/h2-7,10-11,13H,8-9,12H2,1H3,(H,28,30)
• InChIKey: KUXZQBINSZIZKZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone (CID 58347283) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2[nH]ncc2c1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone?

The InChIKey is KUXZQBINSZIZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-14-2-5-18(29-23(14)15-3-6-19-16(10-15)13-28-30-19)12-22(31)24(8-9-24)17-4-7-20-21(11-17)33-25(26,27)32-20/h2-7,10-11,13H,8-9,12H2,1H3,(H,28,30).

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone has a molecular weight of 447.44 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(1H-indazol-5-yl)-5-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).