4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C24H22ClN5O2 — CID 155528212

IUPAC4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-17-5-9-20-21(11-17)30-23(29-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)28-18-6-1-14(2-7-18)24(31)32/h3-5,8-14,18H,1-2,6-7H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyCQQUXPFJYYQFGC-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.40
Rot. Bonds5

About 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 155528212) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID155528212
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)CC1
InChIInChI=1S/C24H22ClN5O2/c25-17-5-9-20-21(11-17)30-23(29-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)28-18-6-1-14(2-7-18)24(31)32/h3-5,8-14,18H,1-2,6-7H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyCQQUXPFJYYQFGC-UHFFFAOYSA-N
XLogP5.40
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 155528212) is 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)CC1.
What is the InChIKey of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CQQUXPFJYYQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-17-5-9-20-21(11-17)30-23(29-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)28-18-6-1-14(2-7-18)24(31)32/h3-5,8-14,18H,1-2,6-7H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 447.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155528212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).