2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C26H20F3NO4 — CID 58347206

IUPAC2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1F
InChIInChI=1S/C26H20F3NO4/c1-14-3-6-18(30-24(14)16-4-7-20(27)19(11-16)15(2)31)13-23(32)25(9-10-25)17-5-8-21-22(12-17)34-26(28,29)33-21/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyXSQGGNCNQYFYMU-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.56
Rot. Bonds6

About 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347206) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58347206
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(=O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1F
InChIInChI=1S/C26H20F3NO4/c1-14-3-6-18(30-24(14)16-4-7-20(27)19(11-16)15(2)31)13-23(32)25(9-10-25)17-5-8-21-22(12-17)34-26(28,29)33-21/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyXSQGGNCNQYFYMU-UHFFFAOYSA-N
XLogP5.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(3-acetyl-4-fluorophenyl)-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

Benzoic acid, 3-(6-(((1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methyl-2-pyridinyl)-, 1,1-dimethylethyl ester
CID 58473277
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-[7-(trifluoromethyl)quinolin-2-yl]prop-2-en-1-one
CID 164619244
N-(4-aminobutyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624796
N-(5-aminopentyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624818
Lumacaftor-TFA
CID 165362070
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]-5-fluorobenzoic acid
CID 16679033
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347206) is 2-[6-(3-acetyl-4-fluorophenyl)-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-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1F.
What is the InChIKey of 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is XSQGGNCNQYFYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-14-3-6-18(30-24(14)16-4-7-20(27)19(11-16)15(2)31)13-23(32)25(9-10-25)17-5-8-21-22(12-17)34-26(28,29)33-21/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 467.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-acetyl-4-fluorophenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).