1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]

C20H21BrN4 — CID 166735866

IUPAC1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCc1cc(N2CCC3(CC2)Cc2ccccc2C3)n2cnnc2c1Br
InChIInChI=1S/C20H21BrN4/c1-14-10-17(25-13-22-23-19(25)18(14)21)24-8-6-20(7-9-24)11-15-4-2-3-5-16(15)12-20/h2-5,10,13H,6-9,11-12H2,1H3
InChIKeyVBMCYWWTJFXEAR-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.19
Rot. Bonds1

About 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]

1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine] (PubChem CID 166735866) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]
PubChem CID166735866
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCc1cc(N2CCC3(CC2)Cc2ccccc2C3)n2cnnc2c1Br
InChIInChI=1S/C20H21BrN4/c1-14-10-17(25-13-22-23-19(25)18(14)21)24-8-6-20(7-9-24)11-15-4-2-3-5-16(15)12-20/h2-5,10,13H,6-9,11-12H2,1H3
InChIKeyVBMCYWWTJFXEAR-UHFFFAOYSA-N
XLogP4.19
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The IUPAC name of 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine] (CID 166735866) is 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine].
What is the SMILES notation for 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The canonical SMILES for 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine] is Cc1cc(N2CCC3(CC2)Cc2ccccc2C3)n2cnnc2c1Br.
What is the InChIKey of 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The InChIKey is VBMCYWWTJFXEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-14-10-17(25-13-22-23-19(25)18(14)21)24-8-6-20(7-9-24)11-15-4-2-3-5-16(15)12-20/h2-5,10,13H,6-9,11-12H2,1H3.
What are the key properties of 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]?
1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine] has a molecular weight of 397.32 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine] is sourced from PubChem (CID 166735866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).