5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C27H27FN4O3 — CID 59590069

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1OCCN1CCCC1
InChIInChI=1S/C27H27FN4O3/c28-21-8-6-19(16-24(21)33-13-12-31-10-1-2-11-31)17-26-29-27-5-3-4-22(32(27)30-26)20-7-9-23-25(18-20)35-15-14-34-23/h3-9,16,18H,1-2,10-15,17H2
InChIKeyFZCQPSXOCOPTHY-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.37
Rot. Bonds7

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59590069) 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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID59590069
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1OCCN1CCCC1
InChIInChI=1S/C27H27FN4O3/c28-21-8-6-19(16-24(21)33-13-12-31-10-1-2-11-31)17-26-29-27-5-3-4-22(32(27)30-26)20-7-9-23-25(18-20)35-15-14-34-23/h3-9,16,18H,1-2,10-15,17H2
InChIKeyFZCQPSXOCOPTHY-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

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4-(2-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
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CID 135547715
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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 59590069) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)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-fluoro-3-(2-pyrrolidin-1-ylethoxy)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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is Fc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1OCCN1CCCC1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is FZCQPSXOCOPTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-21-8-6-19(16-24(21)33-13-12-31-10-1-2-11-31)17-26-29-27-5-3-4-22(32(27)30-26)20-7-9-23-25(18-20)35-15-14-34-23/h3-9,16,18H,1-2,10-15,17H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 474.54 g/mol, XLogP of 4.37, 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-fluoro-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59590069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).