4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C26H24ClFN4O2 — CID 90413039

IUPAC4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H24ClFN4O2/c27-22-13-29-25(31-20-7-4-17(5-8-20)26(33)34)12-21(22)18-6-9-23-24(11-18)32(15-30-23)14-16-2-1-3-19(28)10-16/h1-3,6,9-13,15,17,20H,4-5,7-8,14H2,(H,29,31)(H,33,34)
InChIKeyIFAAGAHPJRWTRH-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.99
Rot. Bonds6

About 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90413039) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90413039
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H24ClFN4O2/c27-22-13-29-25(31-20-7-4-17(5-8-20)26(33)34)12-21(22)18-6-9-23-24(11-18)32(15-30-23)14-16-2-1-3-19(28)10-16/h1-3,6,9-13,15,17,20H,4-5,7-8,14H2,(H,29,31)(H,33,34)
InChIKeyIFAAGAHPJRWTRH-UHFFFAOYSA-N
XLogP5.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 90413039) is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IFAAGAHPJRWTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c27-22-13-29-25(31-20-7-4-17(5-8-20)26(33)34)12-21(22)18-6-9-23-24(11-18)32(15-30-23)14-16-2-1-3-19(28)10-16/h1-3,6,9-13,15,17,20H,4-5,7-8,14H2,(H,29,31)(H,33,34).
What are the key properties of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 478.96 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90413039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).