2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid

C25H23ClN4O2 — CID 56959505

IUPAC2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cnc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C25H23ClN4O2/c26-19-9-10-20-21(12-19)30-25(29-20)23-14-27-22(13-28-23)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-24(31)32/h5-10,12-16H,1-4,11H2,(H,29,30)(H,31,32)
InChIKeyMIMIQCJESBDULH-UHFFFAOYSA-N
MW446.94 g/mol
LogP6.09
Rot. Bonds5

About 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 56959505) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID56959505
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cnc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C25H23ClN4O2/c26-19-9-10-20-21(12-19)30-25(29-20)23-14-27-22(13-28-23)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-24(31)32/h5-10,12-16H,1-4,11H2,(H,29,30)(H,31,32)
InChIKeyMIMIQCJESBDULH-UHFFFAOYSA-N
XLogP6.09
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid (CID 56959505) is 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cnc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is MIMIQCJESBDULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-19-9-10-20-21(12-19)30-25(29-20)23-14-27-22(13-28-23)18-7-5-17(6-8-18)16-3-1-15(2-4-16)11-24(31)32/h5-10,12-16H,1-4,11H2,(H,29,30)(H,31,32).
What are the key properties of 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 446.94 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)pyrazin-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56959505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).