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

C26H22F4N4O5S — CID 130277877

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C26H22F4N4O5S/c1-3-40(36,37)18-9-8-17(31-13-18)12-32-23(35)15-7-10-20-19(11-15)33-24(25(2,27)28)34(20)14-16-5-4-6-21-22(16)39-26(29,30)38-21/h4-11,13H,3,12,14H2,1-2H3,(H,32,35)
InChIKeyIMJDUXSUZOGDHB-UHFFFAOYSA-N
MW578.54 g/mol
LogP4.64
Rot. Bonds8

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130277877) has the molecular formula C26H22F4N4O5S and a molecular weight of 578.54 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
PubChem CID130277877
Molecular FormulaC26H22F4N4O5S
Molecular Weight578.54 g/mol
Exact Mass578.12
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C26H22F4N4O5S/c1-3-40(36,37)18-9-8-17(31-13-18)12-32-23(35)15-7-10-20-19(11-15)33-24(25(2,27)28)34(20)14-16-5-4-6-21-22(16)39-26(29,30)38-21/h4-11,13H,3,12,14H2,1-2H3,(H,32,35)
InChIKeyIMJDUXSUZOGDHB-UHFFFAOYSA-N
XLogP4.64
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide (CID 130277877) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(C)(F)F)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is IMJDUXSUZOGDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O5S/c1-3-40(36,37)18-9-8-17(31-13-18)12-32-23(35)15-7-10-20-19(11-15)33-24(25(2,27)28)34(20)14-16-5-4-6-21-22(16)39-26(29,30)38-21/h4-11,13H,3,12,14H2,1-2H3,(H,32,35).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 578.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).