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

C28H26F2N4O6S — CID 146256858

IUPAC2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H26F2N4O6S/c1-2-41(37,38)19-9-10-20(31-13-19)22(15-35)33-27(36)17-8-11-23-21(12-17)32-26(16-6-7-16)34(23)14-18-4-3-5-24-25(18)40-28(29,30)39-24/h3-5,8-13,16,22,35H,2,6-7,14-15H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyKWYZONZHYGTFHW-JOCHJYFZSA-N
MW584.60 g/mol
LogP3.94
Rot. Bonds9

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

2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 146256858) has the molecular formula C28H26F2N4O6S and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID146256858
Molecular FormulaC28H26F2N4O6S
Molecular Weight584.60 g/mol
Exact Mass584.15
IUPAC Name2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C28H26F2N4O6S/c1-2-41(37,38)19-9-10-20(31-13-19)22(15-35)33-27(36)17-8-11-23-21(12-17)32-26(16-6-7-16)34(23)14-18-4-3-5-24-25(18)40-28(29,30)39-24/h3-5,8-13,16,22,35H,2,6-7,14-15H2,1H3,(H,33,36)/t22-/m1/s1
InChIKeyKWYZONZHYGTFHW-JOCHJYFZSA-N
XLogP3.94
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 146256858) is 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)nc(C2CC2)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is KWYZONZHYGTFHW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26F2N4O6S/c1-2-41(37,38)19-9-10-20(31-13-19)22(15-35)33-27(36)17-8-11-23-21(12-17)32-26(16-6-7-16)34(23)14-18-4-3-5-24-25(18)40-28(29,30)39-24/h3-5,8-13,16,22,35H,2,6-7,14-15H2,1H3,(H,33,36)/t22-/m1/s1.
What are the key properties of 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 584.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146256858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).