6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid

C22H21N5O4 — CID 139898307

IUPAC6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid
SMILESCCOc1cc(C(=O)O)nc(C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H21N5O4/c1-2-31-18-9-19(26-20(10-18)22(29)30)21(28)25-8-7-17-12-24-14-27(17)13-16-5-3-15(11-23)4-6-16/h3-6,9-10,12,14H,2,7-8,13H2,1H3,(H,25,28)(H,29,30)
InChIKeyDJOAFXXCFAAPBY-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.27
Rot. Bonds9

About 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid

6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid (PubChem CID 139898307) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid
PubChem CID139898307
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid
SMILESCCOc1cc(C(=O)O)nc(C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C22H21N5O4/c1-2-31-18-9-19(26-20(10-18)22(29)30)21(28)25-8-7-17-12-24-14-27(17)13-16-5-3-15(11-23)4-6-16/h3-6,9-10,12,14H,2,7-8,13H2,1H3,(H,25,28)(H,29,30)
InChIKeyDJOAFXXCFAAPBY-UHFFFAOYSA-N
XLogP2.27
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid (CID 139898307) is 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid is CCOc1cc(C(=O)O)nc(C(=O)NCCc2cncn2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid?
The InChIKey is DJOAFXXCFAAPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-2-31-18-9-19(26-20(10-18)22(29)30)21(28)25-8-7-17-12-24-14-27(17)13-16-5-3-15(11-23)4-6-16/h3-6,9-10,12,14H,2,7-8,13H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid?
6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-ethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 139898307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).