1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone

C27H24F2N2O5S — CID 58347207

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H24F2N2O5S/c28-27(29)12-13-31(16-27)37(33,34)21-7-4-18(5-8-21)22-3-1-2-20(30-22)15-25(32)26(10-11-26)19-6-9-23-24(14-19)36-17-35-23/h1-9,14H,10-13,15-17H2
InChIKeyYDPMUTXLTKJCMK-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.35
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone (PubChem CID 58347207) has the molecular formula C27H24F2N2O5S and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone
PubChem CID58347207
Molecular FormulaC27H24F2N2O5S
Molecular Weight526.56 g/mol
Exact Mass526.14
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H24F2N2O5S/c28-27(29)12-13-31(16-27)37(33,34)21-7-4-18(5-8-21)22-3-1-2-20(30-22)15-25(32)26(10-11-26)19-6-9-23-24(14-19)36-17-35-23/h1-9,14H,10-13,15-17H2
InChIKeyYDPMUTXLTKJCMK-UHFFFAOYSA-N
XLogP4.35
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone (CID 58347207) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone is O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone?
The InChIKey is YDPMUTXLTKJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5S/c28-27(29)12-13-31(16-27)37(33,34)21-7-4-18(5-8-21)22-3-1-2-20(30-22)15-25(32)26(10-11-26)19-6-9-23-24(14-19)36-17-35-23/h1-9,14H,10-13,15-17H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone has a molecular weight of 526.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58347207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).