2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide

C28H26F2N4O5S — CID 130277878

IUPAC2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H26F2N4O5S/c1-2-40(36,37)21-11-10-20(31-15-21)14-32-27(35)18-9-12-23-22(13-18)33-26(17-5-3-6-17)34(23)16-19-7-4-8-24-25(19)39-28(29,30)38-24/h4,7-13,15,17H,2-3,5-6,14,16H2,1H3,(H,32,35)
InChIKeyQOHGNRYMKDVNSX-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.79
Rot. Bonds8

About 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide

2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130277878) has the molecular formula C28H26F2N4O5S and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
PubChem CID130277878
Molecular FormulaC28H26F2N4O5S
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H26F2N4O5S/c1-2-40(36,37)21-11-10-20(31-15-21)14-32-27(35)18-9-12-23-22(13-18)33-26(17-5-3-6-17)34(23)16-19-7-4-8-24-25(19)39-28(29,30)38-24/h4,7-13,15,17H,2-3,5-6,14,16H2,1H3,(H,32,35)
InChIKeyQOHGNRYMKDVNSX-UHFFFAOYSA-N
XLogP4.79
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide (CID 130277878) is 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is QOHGNRYMKDVNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5S/c1-2-40(36,37)21-11-10-20(31-15-21)14-32-27(35)18-9-12-23-22(13-18)33-26(17-5-3-6-17)34(23)16-19-7-4-8-24-25(19)39-28(29,30)38-24/h4,7-13,15,17H,2-3,5-6,14,16H2,1H3,(H,32,35).
What are the key properties of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).