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

C27H23ClN4O2 — CID 56960102

IUPAC2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc2nc(-c3cnc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3Cl)[nH]c2c1
InChIInChI=1S/C27H23ClN4O2/c28-22-13-24(30-15-21(22)27-31-23-10-3-17(14-29)11-25(23)32-27)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-26(33)34/h3,6-11,13,15-16,18H,1-2,4-5,12H2,(H,31,32)(H,33,34)
InChIKeyUGQUPHCKWRYXTE-UHFFFAOYSA-N
MW470.96 g/mol
LogP6.57
Rot. Bonds5

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

2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960102) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID56960102
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC Name2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESN#Cc1ccc2nc(-c3cnc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3Cl)[nH]c2c1
InChIInChI=1S/C27H23ClN4O2/c28-22-13-24(30-15-21(22)27-31-23-10-3-17(14-29)11-25(23)32-27)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-26(33)34/h3,6-11,13,15-16,18H,1-2,4-5,12H2,(H,31,32)(H,33,34)
InChIKeyUGQUPHCKWRYXTE-UHFFFAOYSA-N
XLogP6.57
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 56960102) is 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is N#Cc1ccc2nc(-c3cnc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)cc3Cl)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is UGQUPHCKWRYXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c28-22-13-24(30-15-21(22)27-31-23-10-3-17(14-29)11-25(23)32-27)20-8-6-19(7-9-20)18-4-1-16(2-5-18)12-26(33)34/h3,6-11,13,15-16,18H,1-2,4-5,12H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 470.96 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-chloro-5-(6-cyano-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).