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

C29H28F2N4O6S — CID 130277697

IUPAC2-cyclobutyl-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(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C29H28F2N4O6S/c1-2-42(38,39)20-10-11-21(32-14-20)23(16-36)34-28(37)18-9-12-24-22(13-18)33-27(17-5-3-6-17)35(24)15-19-7-4-8-25-26(19)41-29(30,31)40-25/h4,7-14,17,23,36H,2-3,5-6,15-16H2,1H3,(H,34,37)/t23-/m1/s1
InChIKeyXDWDNZLVLZGOBY-HSZRJFAPSA-N
MW598.63 g/mol
LogP4.33
Rot. Bonds9

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

2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 130277697) has the molecular formula C29H28F2N4O6S and a molecular weight of 598.63 g/mol. Its IUPAC name is 2-cyclobutyl-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-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID130277697
Molecular FormulaC29H28F2N4O6S
Molecular Weight598.63 g/mol
Exact Mass598.17
IUPAC Name2-cyclobutyl-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(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1
InChIInChI=1S/C29H28F2N4O6S/c1-2-42(38,39)20-10-11-21(32-14-20)23(16-36)34-28(37)18-9-12-24-22(13-18)33-27(17-5-3-6-17)35(24)15-19-7-4-8-25-26(19)41-29(30,31)40-25/h4,7-14,17,23,36H,2-3,5-6,15-16H2,1H3,(H,34,37)/t23-/m1/s1
InChIKeyXDWDNZLVLZGOBY-HSZRJFAPSA-N
XLogP4.33
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 130277697) is 2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C2CCC2)n3Cc2cccc3c2OC(F)(F)O3)nc1.
What is the InChIKey of 2-cyclobutyl-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 XDWDNZLVLZGOBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H28F2N4O6S/c1-2-42(38,39)20-10-11-21(32-14-20)23(16-36)34-28(37)18-9-12-24-22(13-18)33-27(17-5-3-6-17)35(24)15-19-7-4-8-25-26(19)41-29(30,31)40-25/h4,7-14,17,23,36H,2-3,5-6,15-16H2,1H3,(H,34,37)/t23-/m1/s1.
What are the key properties of 2-cyclobutyl-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
2-cyclobutyl-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 598.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130277697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).