8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine

C23H20ClFN4O — CID 66785101

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1
InChIInChI=1S/C23H20ClFN4O/c1-2-16-13-17(7-9-26-16)30-20-6-5-15(12-19(20)25)18-8-10-29-21(11-14-3-4-14)27-28-23(29)22(18)24/h5-10,12-14H,2-4,11H2,1H3
InChIKeyAWJWSLQQMDYKEK-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.89
Rot. Bonds6

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

8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66785101) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66785101
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1
InChIInChI=1S/C23H20ClFN4O/c1-2-16-13-17(7-9-26-16)30-20-6-5-15(12-19(20)25)18-8-10-29-21(11-14-3-4-14)27-28-23(29)22(18)24/h5-10,12-14H,2-4,11H2,1H3
InChIKeyAWJWSLQQMDYKEK-UHFFFAOYSA-N
XLogP5.89
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 66785101) is 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine is CCc1cc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3Cl)cc2F)ccn1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is AWJWSLQQMDYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-2-16-13-17(7-9-26-16)30-20-6-5-15(12-19(20)25)18-8-10-29-21(11-14-3-4-14)27-28-23(29)22(18)24/h5-10,12-14H,2-4,11H2,1H3.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 422.89 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropylmethyl)-7-[4-[(2-ethyl-4-pyridinyl)oxy]-3-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66785101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).