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

C23H18F2N2O3 — CID 123495921

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccnc1
InChIInChI=1S/C23H18F2N2O3/c1-14-4-6-17(27-21(14)15-3-2-10-26-13-15)12-20(28)22(8-9-22)16-5-7-18-19(11-16)30-23(24,25)29-18/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyVQYIAXGBMUHTIS-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.62
Rot. Bonds5

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone (PubChem CID 123495921) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone
PubChem CID123495921
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccnc1
InChIInChI=1S/C23H18F2N2O3/c1-14-4-6-17(27-21(14)15-3-2-10-26-13-15)12-20(28)22(8-9-22)16-5-7-18-19(11-16)30-23(24,25)29-18/h2-7,10-11,13H,8-9,12H2,1H3
InChIKeyVQYIAXGBMUHTIS-UHFFFAOYSA-N
XLogP4.62
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone (CID 123495921) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccnc1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone?
The InChIKey is VQYIAXGBMUHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-14-4-6-17(27-21(14)15-3-2-10-26-13-15)12-20(28)22(8-9-22)16-5-7-18-19(11-16)30-23(24,25)29-18/h2-7,10-11,13H,8-9,12H2,1H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone has a molecular weight of 408.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 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-(5-methyl-6-pyridin-3-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 123495921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).