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

C28H25F2NO3 — CID 58347037

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C)CC2)c1
InChIInChI=1S/C28H25F2NO3/c1-17-6-8-21(31-25(17)18-4-3-5-19(14-18)26(2)10-11-26)16-24(32)27(12-13-27)20-7-9-22-23(15-20)34-28(29,30)33-22/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyNPYGHSZCUVDDMA-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.27
Rot. Bonds6

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone (PubChem CID 58347037) has the molecular formula C28H25F2NO3 and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone
PubChem CID58347037
Molecular FormulaC28H25F2NO3
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone
SMILESCc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C)CC2)c1
InChIInChI=1S/C28H25F2NO3/c1-17-6-8-21(31-25(17)18-4-3-5-19(14-18)26(2)10-11-26)16-24(32)27(12-13-27)20-7-9-22-23(15-20)34-28(29,30)33-22/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyNPYGHSZCUVDDMA-UHFFFAOYSA-N
XLogP6.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone (CID 58347037) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(C)CC2)c1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone?
The InChIKey is NPYGHSZCUVDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO3/c1-17-6-8-21(31-25(17)18-4-3-5-19(14-18)26(2)10-11-26)16-24(32)27(12-13-27)20-7-9-22-23(15-20)34-28(29,30)33-22/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone has a molecular weight of 461.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-[3-(1-methylcyclopropyl)phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58347037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).