5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C27H27FN4O3 — CID 59589805

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESF[C@H]1CCN(CCOc2ccc(Cc3nc4cccc(-c5ccc6c(c5)OCCO6)n4n3)cc2)C1
InChIInChI=1S/C27H27FN4O3/c28-21-10-11-31(18-21)12-13-33-22-7-4-19(5-8-22)16-26-29-27-3-1-2-23(32(27)30-26)20-6-9-24-25(17-20)35-15-14-34-24/h1-9,17,21H,10-16,18H2/t21-/m0/s1
InChIKeyIVDJXEDRNLIFLT-NRFANRHFSA-N
MW474.54 g/mol
LogP4.18
Rot. Bonds7

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59589805) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID59589805
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESF[C@H]1CCN(CCOc2ccc(Cc3nc4cccc(-c5ccc6c(c5)OCCO6)n4n3)cc2)C1
InChIInChI=1S/C27H27FN4O3/c28-21-10-11-31(18-21)12-13-33-22-7-4-19(5-8-22)16-26-29-27-3-1-2-23(32(27)30-26)20-6-9-24-25(17-20)35-15-14-34-24/h1-9,17,21H,10-16,18H2/t21-/m0/s1
InChIKeyIVDJXEDRNLIFLT-NRFANRHFSA-N
XLogP4.18
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 59589805) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is F[C@H]1CCN(CCOc2ccc(Cc3nc4cccc(-c5ccc6c(c5)OCCO6)n4n3)cc2)C1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is IVDJXEDRNLIFLT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-21-10-11-31(18-21)12-13-33-22-7-4-19(5-8-22)16-26-29-27-3-1-2-23(32(27)30-26)20-6-9-24-25(17-20)35-15-14-34-24/h1-9,17,21H,10-16,18H2/t21-/m0/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 474.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59589805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).