2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C27H27N5O3 — CID 90411284

IUPAC2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1
InChIInChI=1S/C27H27N5O3/c1-31-13-12-20(30-31)17-35-21-10-11-24-25(14-21)32(16-19-8-6-18(15-28)7-9-19)26(29-24)22-4-2-3-5-23(22)27(33)34/h6-14,22-23H,2-5,16-17H2,1H3,(H,33,34)
InChIKeyXLLATHNCWICDAZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.63
Rot. Bonds7

About 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90411284) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90411284
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1
InChIInChI=1S/C27H27N5O3/c1-31-13-12-20(30-31)17-35-21-10-11-24-25(14-21)32(16-19-8-6-18(15-28)7-9-19)26(29-24)22-4-2-3-5-23(22)27(33)34/h6-14,22-23H,2-5,16-17H2,1H3,(H,33,34)
InChIKeyXLLATHNCWICDAZ-UHFFFAOYSA-N
XLogP4.63
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 86268485
CID 86268485
CID 86268487
CID 86268487
CID 90410143
CID 90410143
CID 90410514
CID 90410514
CID 90410999
CID 90410999
CID 90411001
CID 90411001
CID 77050673
CID 77050673
CID 85470875
CID 85470875
CID 86267449
CID 86267449
CID 86268486
CID 86268486
CID 86268681
CID 86268681
CID 86268687
CID 86268687

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90411284) is 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cn1ccc(COc2ccc3nc(C4CCCCC4C(=O)O)n(Cc4ccc(C#N)cc4)c3c2)n1.
What is the InChIKey of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is XLLATHNCWICDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-13-12-20(30-31)17-35-21-10-11-24-25(14-21)32(16-19-8-6-18(15-28)7-9-19)26(29-24)22-4-2-3-5-23(22)27(33)34/h6-14,22-23H,2-5,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 469.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyanophenyl)methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).