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

C28H25F3N4O6S — CID 130293590

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H25F3N4O6S/c1-2-42(38,39)18-7-8-19(32-13-18)21(15-36)33-25(37)16-6-9-22-20(12-16)34-26(27(29)10-11-27)35(22)14-17-4-3-5-23-24(17)41-28(30,31)40-23/h3-9,12-13,21,36H,2,10-11,14-15H2,1H3,(H,33,37)/t21-/m0/s1
InChIKeyNLEPJXBIGPUQJZ-NRFANRHFSA-N
MW602.59 g/mol
LogP4.02
Rot. Bonds9

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

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide (PubChem CID 130293590) has the molecular formula C28H25F3N4O6S and a molecular weight of 602.59 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
PubChem CID130293590
Molecular FormulaC28H25F3N4O6S
Molecular Weight602.59 g/mol
Exact Mass602.14
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H25F3N4O6S/c1-2-42(38,39)18-7-8-19(32-13-18)21(15-36)33-25(37)16-6-9-22-20(12-16)34-26(27(29)10-11-27)35(22)14-17-4-3-5-23-24(17)41-28(30,31)40-23/h3-9,12-13,21,36H,2,10-11,14-15H2,1H3,(H,33,37)/t21-/m0/s1
InChIKeyNLEPJXBIGPUQJZ-NRFANRHFSA-N
XLogP4.02
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide (CID 130293590) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C2(F)CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide?
The InChIKey is NLEPJXBIGPUQJZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25F3N4O6S/c1-2-42(38,39)18-7-8-19(32-13-18)21(15-36)33-25(37)16-6-9-22-20(12-16)34-26(27(29)10-11-27)35(22)14-17-4-3-5-23-24(17)41-28(30,31)40-23/h3-9,12-13,21,36H,2,10-11,14-15H2,1H3,(H,33,37)/t21-/m0/s1.
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide?
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide has a molecular weight of 602.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).