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

C25H20FN5O4S — CID 57433632

IUPAC[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C(O)c3ncccc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H20FN5O4S/c1-2-36(33,34)21-9-8-15(14-29-21)35-16-12-17(24(32)23-18(26)6-5-11-28-23)22-20(13-16)30-25(31-22)19-7-3-4-10-27-19/h3-14,24,32H,2H2,1H3,(H,30,31)
InChIKeyKPBVAPRJAGUMQY-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.22
Rot. Bonds7

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

[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol (PubChem CID 57433632) has the molecular formula C25H20FN5O4S and a molecular weight of 505.53 g/mol. Its IUPAC name is [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol.

Molecular Properties

Compound Name[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol
PubChem CID57433632
Molecular FormulaC25H20FN5O4S
Molecular Weight505.53 g/mol
Exact Mass505.12
IUPAC Name[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol
SMILESCCS(=O)(=O)c1ccc(Oc2cc(C(O)c3ncccc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H20FN5O4S/c1-2-36(33,34)21-9-8-15(14-29-21)35-16-12-17(24(32)23-18(26)6-5-11-28-23)22-20(13-16)30-25(31-22)19-7-3-4-10-27-19/h3-14,24,32H,2H2,1H3,(H,30,31)
InChIKeyKPBVAPRJAGUMQY-UHFFFAOYSA-N
XLogP4.22
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol?
The IUPAC name of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol (CID 57433632) is [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol.
What is the SMILES notation for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol?
The canonical SMILES for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol is CCS(=O)(=O)c1ccc(Oc2cc(C(O)c3ncccc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1.
What is the InChIKey of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol?
The InChIKey is KPBVAPRJAGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4S/c1-2-36(33,34)21-9-8-15(14-29-21)35-16-12-17(24(32)23-18(26)6-5-11-28-23)22-20(13-16)30-25(31-22)19-7-3-4-10-27-19/h3-14,24,32H,2H2,1H3,(H,30,31).
What are the key properties of [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol?
[6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol has a molecular weight of 505.53 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyridin-2-yl-1H-benzimidazol-4-yl]-(3-fluoro-2-pyridinyl)methanol is sourced from PubChem (CID 57433632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).