2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid

C25H23FN4O3 — CID 155540479

IUPAC2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C25H23FN4O3/c26-18-5-9-21-22(12-18)30-25(29-21)17-3-8-20(27-14-17)16-4-10-23(28-13-16)33-19-6-1-15(2-7-19)11-24(31)32/h3-5,8-10,12-15,19H,1-2,6-7,11H2,(H,29,30)(H,31,32)
InChIKeyUHGARPFLDTVCMI-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.24
Rot. Bonds6

About 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid

2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (PubChem CID 155540479) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
PubChem CID155540479
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C25H23FN4O3/c26-18-5-9-21-22(12-18)30-25(29-21)17-3-8-20(27-14-17)16-4-10-23(28-13-16)33-19-6-1-15(2-7-19)11-24(31)32/h3-5,8-10,12-15,19H,1-2,6-7,11H2,(H,29,30)(H,31,32)
InChIKeyUHGARPFLDTVCMI-UHFFFAOYSA-N
XLogP5.24
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid (CID 155540479) is 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
The InChIKey is UHGARPFLDTVCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-18-5-9-21-22(12-18)30-25(29-21)17-3-8-20(27-14-17)16-4-10-23(28-13-16)33-19-6-1-15(2-7-19)11-24(31)32/h3-5,8-10,12-15,19H,1-2,6-7,11H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid?
2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid has a molecular weight of 446.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid is sourced from PubChem (CID 155540479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).