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

C24H20F2N2O3 — CID 58347135

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone
SMILESCc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1
InChIInChI=1S/C24H20F2N2O3/c1-14-3-7-18(28-22(14)16-5-4-15(2)27-13-16)12-21(29)23(9-10-23)17-6-8-19-20(11-17)31-24(25,26)30-19/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyTYUYVXCCACYSPN-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.93
Rot. Bonds5

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone (PubChem CID 58347135) has the molecular formula C24H20F2N2O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone
PubChem CID58347135
Molecular FormulaC24H20F2N2O3
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone
SMILESCc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1
InChIInChI=1S/C24H20F2N2O3/c1-14-3-7-18(28-22(14)16-5-4-15(2)27-13-16)12-21(29)23(9-10-23)17-6-8-19-20(11-17)31-24(25,26)30-19/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyTYUYVXCCACYSPN-UHFFFAOYSA-N
XLogP4.93
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.93
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-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone (CID 58347135) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone is Cc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cn1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone?
The InChIKey is TYUYVXCCACYSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3/c1-14-3-7-18(28-22(14)16-5-4-15(2)27-13-16)12-21(29)23(9-10-23)17-6-8-19-20(11-17)31-24(25,26)30-19/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone has a molecular weight of 422.43 g/mol, XLogP of 4.93, 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-(6-methyl-3-pyridinyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58347135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).