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

C28H26N4O2 — CID 56960661

IUPAC2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESN#CCc1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C28H26N4O2/c29-14-13-19-3-11-25-26(15-19)32-28(31-25)23-10-12-24(30-17-23)22-8-6-21(7-9-22)20-4-1-18(2-5-20)16-27(33)34/h3,6-12,15,17-18,20H,1-2,4-5,13,16H2,(H,31,32)(H,33,34)
InChIKeyNZMXXOWTESTTAP-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.11
Rot. Bonds6

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

2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960661) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID56960661
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESN#CCc1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1
InChIInChI=1S/C28H26N4O2/c29-14-13-19-3-11-25-26(15-19)32-28(31-25)23-10-12-24(30-17-23)22-8-6-21(7-9-22)20-4-1-18(2-5-20)16-27(33)34/h3,6-12,15,17-18,20H,1-2,4-5,13,16H2,(H,31,32)(H,33,34)
InChIKeyNZMXXOWTESTTAP-UHFFFAOYSA-N
XLogP6.11
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.11
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-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56960661) is 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is N#CCc1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)nc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NZMXXOWTESTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-14-13-19-3-11-25-26(15-19)32-28(31-25)23-10-12-24(30-17-23)22-8-6-21(7-9-22)20-4-1-18(2-5-20)16-27(33)34/h3,6-12,15,17-18,20H,1-2,4-5,13,16H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[6-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 6.11, 6 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-(cyanomethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).