3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid

C20H16FN5O4 — CID 163860785

IUPAC3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid
SMILESCc1[nH]c(C(=O)NCc2ccncc2)nc1-c1ccc2[nH]c(C(=O)OO)c(F)c2c1
InChIInChI=1S/C20H16FN5O4/c1-10-16(26-18(24-10)19(27)23-9-11-4-6-22-7-5-11)12-2-3-14-13(8-12)15(21)17(25-14)20(28)30-29/h2-8,25,29H,9H2,1H3,(H,23,27)(H,24,26)
InChIKeyPCIFUXZIZGNLLQ-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.96
Rot. Bonds5

About 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid

3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid (PubChem CID 163860785) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid
PubChem CID163860785
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Name3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid
SMILESCc1[nH]c(C(=O)NCc2ccncc2)nc1-c1ccc2[nH]c(C(=O)OO)c(F)c2c1
InChIInChI=1S/C20H16FN5O4/c1-10-16(26-18(24-10)19(27)23-9-11-4-6-22-7-5-11)12-2-3-14-13(8-12)15(21)17(25-14)20(28)30-29/h2-8,25,29H,9H2,1H3,(H,23,27)(H,24,26)
InChIKeyPCIFUXZIZGNLLQ-UHFFFAOYSA-N
XLogP2.96
TPSA132.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid?
The IUPAC name of 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid (CID 163860785) is 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid.
What is the SMILES notation for 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid?
The canonical SMILES for 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid is Cc1[nH]c(C(=O)NCc2ccncc2)nc1-c1ccc2[nH]c(C(=O)OO)c(F)c2c1.
What is the InChIKey of 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid?
The InChIKey is PCIFUXZIZGNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-10-16(26-18(24-10)19(27)23-9-11-4-6-22-7-5-11)12-2-3-14-13(8-12)15(21)17(25-14)20(28)30-29/h2-8,25,29H,9H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid?
3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid has a molecular weight of 409.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1H-imidazol-4-yl]-1H-indole-2-carboperoxoic acid is sourced from PubChem (CID 163860785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).