8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H20ClFN4O2 — CID 66786816

IUPAC8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCOCc1nnc2c(Cl)c(-c3ccc(Oc4ccc(C)nc4C)c(F)c3)ccn12
InChIInChI=1S/C22H20ClFN4O2/c1-4-29-12-20-26-27-22-21(23)16(9-10-28(20)22)15-6-8-19(17(24)11-15)30-18-7-5-13(2)25-14(18)3/h5-11H,4,12H2,1-3H3
InChIKeyVJDFNJSIGRMOSP-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.53
Rot. Bonds6

About 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66786816) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66786816
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCOCc1nnc2c(Cl)c(-c3ccc(Oc4ccc(C)nc4C)c(F)c3)ccn12
InChIInChI=1S/C22H20ClFN4O2/c1-4-29-12-20-26-27-22-21(23)16(9-10-28(20)22)15-6-8-19(17(24)11-15)30-18-7-5-13(2)25-14(18)3/h5-11H,4,12H2,1-3H3
InChIKeyVJDFNJSIGRMOSP-UHFFFAOYSA-N
XLogP5.53
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 66786816) is 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine is CCOCc1nnc2c(Cl)c(-c3ccc(Oc4ccc(C)nc4C)c(F)c3)ccn12.
What is the InChIKey of 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VJDFNJSIGRMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-4-29-12-20-26-27-22-21(23)16(9-10-28(20)22)15-6-8-19(17(24)11-15)30-18-7-5-13(2)25-14(18)3/h5-11H,4,12H2,1-3H3.
What are the key properties of 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 426.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66786816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).