5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

C25H30N6O4Si — CID 90291022

IUPAC5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)NCc2ccncc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H30N6O4Si/c1-16-22(19-6-5-18-20(29-19)13-21(28-18)25(33)34)30-23(31(16)15-35-11-12-36(2,3)4)24(32)27-14-17-7-9-26-10-8-17/h5-10,13,28H,11-12,14-15H2,1-4H3,(H,27,32)(H,33,34)
InChIKeyJJNRUWSEHPLANH-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.07
Rot. Bonds10

About 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 90291022) has the molecular formula C25H30N6O4Si and a molecular weight of 506.64 g/mol. Its IUPAC name is 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID90291022
Molecular FormulaC25H30N6O4Si
Molecular Weight506.64 g/mol
Exact Mass506.21
IUPAC Name5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)NCc2ccncc2)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H30N6O4Si/c1-16-22(19-6-5-18-20(29-19)13-21(28-18)25(33)34)30-23(31(16)15-35-11-12-36(2,3)4)24(32)27-14-17-7-9-26-10-8-17/h5-10,13,28H,11-12,14-15H2,1-4H3,(H,27,32)(H,33,34)
InChIKeyJJNRUWSEHPLANH-UHFFFAOYSA-N
XLogP4.07
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (CID 90291022) is 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is Cc1c(-c2ccc3[nH]c(C(=O)O)cc3n2)nc(C(=O)NCc2ccncc2)n1COCC[Si](C)(C)C.
What is the InChIKey of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is JJNRUWSEHPLANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4Si/c1-16-22(19-6-5-18-20(29-19)13-21(28-18)25(33)34)30-23(31(16)15-35-11-12-36(2,3)4)24(32)27-14-17-7-9-26-10-8-17/h5-10,13,28H,11-12,14-15H2,1-4H3,(H,27,32)(H,33,34).
What are the key properties of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid?
5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 506.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90291022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).