5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

C23H29BrFN5OSi — CID 166071440

IUPAC5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
SMILESCc1cc2c(c(Nc3nc(Br)nn3COCC[Si](C)(C)C)c1-c1ccnc(F)c1)CCC2
InChIInChI=1S/C23H29BrFN5OSi/c1-15-12-16-6-5-7-18(16)21(20(15)17-8-9-26-19(25)13-17)27-23-28-22(24)29-30(23)14-31-10-11-32(2,3)4/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,27,28,29)
InChIKeyQWWXWOVTDUBZIS-UHFFFAOYSA-N
MW518.51 g/mol
LogP6.09
Rot. Bonds8

About 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine

5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (PubChem CID 166071440) has the molecular formula C23H29BrFN5OSi and a molecular weight of 518.51 g/mol. Its IUPAC name is 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
PubChem CID166071440
Molecular FormulaC23H29BrFN5OSi
Molecular Weight518.51 g/mol
Exact Mass517.13
IUPAC Name5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine
SMILESCc1cc2c(c(Nc3nc(Br)nn3COCC[Si](C)(C)C)c1-c1ccnc(F)c1)CCC2
InChIInChI=1S/C23H29BrFN5OSi/c1-15-12-16-6-5-7-18(16)21(20(15)17-8-9-26-19(25)13-17)27-23-28-22(24)29-30(23)14-31-10-11-32(2,3)4/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,27,28,29)
InChIKeyQWWXWOVTDUBZIS-UHFFFAOYSA-N
XLogP6.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine (CID 166071440) is 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is Cc1cc2c(c(Nc3nc(Br)nn3COCC[Si](C)(C)C)c1-c1ccnc(F)c1)CCC2.
What is the InChIKey of 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
The InChIKey is QWWXWOVTDUBZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN5OSi/c1-15-12-16-6-5-7-18(16)21(20(15)17-8-9-26-19(25)13-17)27-23-28-22(24)29-30(23)14-31-10-11-32(2,3)4/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,27,28,29).
What are the key properties of 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine?
5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine has a molecular weight of 518.51 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 166071440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).