1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone

C28H26F2N2O6S — CID 58564529

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C28H26F2N2O6S/c29-28(30)37-24-11-8-19(15-25(24)38-28)27(12-13-27)26(34)16-20-3-1-5-23(31-20)18-6-9-22(10-7-18)39(35,36)32-14-2-4-21(32)17-33/h1,3,5-11,15,21,33H,2,4,12-14,16-17H2/t21-/m1/s1
InChIKeyFUUQCOGTYQXZDK-OAQYLSRUSA-N
MW556.59 g/mol
LogP4.06
Rot. Bonds8

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone (PubChem CID 58564529) has the molecular formula C28H26F2N2O6S and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone
PubChem CID58564529
Molecular FormulaC28H26F2N2O6S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C28H26F2N2O6S/c29-28(30)37-24-11-8-19(15-25(24)38-28)27(12-13-27)26(34)16-20-3-1-5-23(31-20)18-6-9-22(10-7-18)39(35,36)32-14-2-4-21(32)17-33/h1,3,5-11,15,21,33H,2,4,12-14,16-17H2/t21-/m1/s1
InChIKeyFUUQCOGTYQXZDK-OAQYLSRUSA-N
XLogP4.06
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone (CID 58564529) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone is O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone?
The InChIKey is FUUQCOGTYQXZDK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26F2N2O6S/c29-28(30)37-24-11-8-19(15-25(24)38-28)27(12-13-27)26(34)16-20-3-1-5-23(31-20)18-6-9-22(10-7-18)39(35,36)32-14-2-4-21(32)17-33/h1,3,5-11,15,21,33H,2,4,12-14,16-17H2/t21-/m1/s1.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone has a molecular weight of 556.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58564529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).