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

C27H23F2NO5 — CID 58347222

IUPAC2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCOc1cc(C(C)=O)cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChIInChI=1S/C27H23F2NO5/c1-15-4-6-20(30-25(15)18-10-17(16(2)31)11-21(12-18)33-3)14-24(32)26(8-9-26)19-5-7-22-23(13-19)35-27(28,29)34-22/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyYQZHDCYHQWZUNN-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.43
Rot. Bonds7

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

2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347222) has the molecular formula C27H23F2NO5 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58347222
Molecular FormulaC27H23F2NO5
Molecular Weight479.48 g/mol
Exact Mass479.15
IUPAC Name2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCOc1cc(C(C)=O)cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1
InChIInChI=1S/C27H23F2NO5/c1-15-4-6-20(30-25(15)18-10-17(16(2)31)11-21(12-18)33-3)14-24(32)26(8-9-26)19-5-7-22-23(13-19)35-27(28,29)34-22/h4-7,10-13H,8-9,14H2,1-3H3
InChIKeyYQZHDCYHQWZUNN-UHFFFAOYSA-N
XLogP5.43
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90355198
1,3-Benzodioxol-5-yl{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone
CID 16189075
1-(1,3-Benzodioxol-5-yl)-2-phenyl-2-pyridin-2-ylethanone
CID 90680436
(E)-1-(1,3-benzodioxol-5-yl)-3-quinolin-2-ylprop-2-en-1-one
CID 164615517
(E)-1-(1,3-benzodioxol-5-yl)-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
CID 164619244
(E)-1-[3,4-bis(methoxymethoxy)phenyl]-3-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
CID 164627705
N~5~-{[2-(4-methoxyphenyl)-4,6-dimethyl-3-pyridyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 53148141
6-(1,3-Benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471535
2-[2-(1,3-Benzodioxol-5-yl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]-4-methylpentanoic acid
CID 45101381
N-[6-(3-acetylphenyl)-5-methylpyridin-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 57771053
3-[6-[2-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-5-methoxybenzoic acid
CID 58346989
N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 58346995

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347222) is 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is COc1cc(C(C)=O)cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.
What is the InChIKey of 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is YQZHDCYHQWZUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO5/c1-15-4-6-20(30-25(15)18-10-17(16(2)31)11-21(12-18)33-3)14-24(32)26(8-9-26)19-5-7-22-23(13-19)35-27(28,29)34-22/h4-7,10-13H,8-9,14H2,1-3H3.
What are the key properties of 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 479.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-acetyl-5-methoxyphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).