3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid

C23H27N3O2 — CID 46885312

IUPAC3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H27N3O2/c1-4-23(2,3)14-18-15-25-20(26-18)12-9-16-7-10-17(11-8-16)19-6-5-13-24-21(19)22(27)28/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyPQISNHZUGIWXPU-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid

3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 46885312) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID46885312
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3C(=O)O)cc2)[nH]1
InChIInChI=1S/C23H27N3O2/c1-4-23(2,3)14-18-15-25-20(26-18)12-9-16-7-10-17(11-8-16)19-6-5-13-24-21(19)22(27)28/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyPQISNHZUGIWXPU-UHFFFAOYSA-N
XLogP4.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid (CID 46885312) is 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid is CCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3C(=O)O)cc2)[nH]1.
What is the InChIKey of 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is PQISNHZUGIWXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-4-23(2,3)14-18-15-25-20(26-18)12-9-16-7-10-17(11-8-16)19-6-5-13-24-21(19)22(27)28/h5-8,10-11,13,15H,4,9,12,14H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46885312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).