2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide

C26H20FN5O5S — CID 23145459

IUPAC2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Oc3c(F)cccc3C(N)=O)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C26H20FN5O5S/c1-2-38(34,35)22-10-9-15(14-30-22)36-16-12-20-23(32-26(31-20)19-8-3-4-11-29-19)21(13-16)37-24-17(25(28)33)6-5-7-18(24)27/h3-14H,2H2,1H3,(H2,28,33)(H,31,32)
InChIKeyMDROSYGOQSXOBT-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.64
Rot. Bonds8

About 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide

2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide (PubChem CID 23145459) has the molecular formula C26H20FN5O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide
PubChem CID23145459
Molecular FormulaC26H20FN5O5S
Molecular Weight533.54 g/mol
Exact Mass533.12
IUPAC Name2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Oc3c(F)cccc3C(N)=O)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C26H20FN5O5S/c1-2-38(34,35)22-10-9-15(14-30-22)36-16-12-20-23(32-26(31-20)19-8-3-4-11-29-19)21(13-16)37-24-17(25(28)33)6-5-7-18(24)27/h3-14H,2H2,1H3,(H2,28,33)(H,31,32)
InChIKeyMDROSYGOQSXOBT-UHFFFAOYSA-N
XLogP4.64
TPSA150.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide?
The IUPAC name of 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide (CID 23145459) is 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide.
What is the SMILES notation for 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide?
The canonical SMILES for 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide is CCS(=O)(=O)c1ccc(Oc2cc(Oc3c(F)cccc3C(N)=O)c3nc(-c4ccccn4)[nH]c3c2)cn1.
What is the InChIKey of 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide?
The InChIKey is MDROSYGOQSXOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O5S/c1-2-38(34,35)22-10-9-15(14-30-22)36-16-12-20-23(32-26(31-20)19-8-3-4-11-29-19)21(13-16)37-24-17(25(28)33)6-5-7-18(24)27/h3-14H,2H2,1H3,(H2,28,33)(H,31,32).
What are the key properties of 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide?
2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide has a molecular weight of 533.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]oxy]-3-fluorobenzamide is sourced from PubChem (CID 23145459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).