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

C25H21F2N3O3 — CID 58347212

IUPAC2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[H]/N=C/c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N
InChIInChI=1S/C25H21F2N3O3/c1-14-2-5-18(30-23(14)15-3-6-19(29)16(10-15)13-28)12-22(31)24(8-9-24)17-4-7-20-21(11-17)33-25(26,27)32-20/h2-7,10-11,13,28H,8-9,12,29H2,1H3/b28-13+
InChIKeyDVEPRSPKNXEBTK-XODNFHPESA-N
MW449.46 g/mol
LogP4.80
Rot. Bonds6

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

2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347212) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58347212
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[H]/N=C/c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N
InChIInChI=1S/C25H21F2N3O3/c1-14-2-5-18(30-23(14)15-3-6-19(29)16(10-15)13-28)12-22(31)24(8-9-24)17-4-7-20-21(11-17)33-25(26,27)32-20/h2-7,10-11,13,28H,8-9,12,29H2,1H3/b28-13+
InChIKeyDVEPRSPKNXEBTK-XODNFHPESA-N
XLogP4.80
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)pyridin-2-yl]cyclopropane-1-carboxamide
CID 57771056
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 57775720
2-[2-Tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58183159
2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58183160
2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58183172
1-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-(2-hydroxyethyl)-2-(2-methylpentan-2-yl)indol-5-yl]ethanone
CID 58183173
2-[2-Tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 58183176
2-tert-butyl-5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indole-4-carbonitrile
CID 58183179
1-[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-(7-fluoro-3,3-dimethyl-1,2-dihydropyrrolo[1,2-a]indol-6-yl)ethanone
CID 58183194
2-[2-Tert-butyl-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58183213
2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58183255
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone
CID 58183271

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347212) is 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is [H]/N=C/c1cc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccc1N.
What is the InChIKey of 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is DVEPRSPKNXEBTK-XODNFHPESA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-14-2-5-18(30-23(14)15-3-6-19(29)16(10-15)13-28)12-22(31)24(8-9-24)17-4-7-20-21(11-17)33-25(26,27)32-20/h2-7,10-11,13,28H,8-9,12,29H2,1H3/b28-13+.
What are the key properties of 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 449.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-amino-3-methanimidoylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).