5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole

C21H14F3N5O3 — CID 58015515

IUPAC5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1
InChIInChI=1S/C21H14F3N5O3/c1-30-13-3-4-14-15(8-13)25-7-6-16(14)31-11-20-27-26-19-5-2-12(10-29(19)20)17-9-18(28-32-17)21(22,23)24/h2-10H,11H2,1H3
InChIKeyXQELNLWTNDJFEG-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.54
Rot. Bonds5

About 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole

5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole (PubChem CID 58015515) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole
PubChem CID58015515
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1
InChIInChI=1S/C21H14F3N5O3/c1-30-13-3-4-14-15(8-13)25-7-6-16(14)31-11-20-27-26-19-5-2-12(10-29(19)20)17-9-18(28-32-17)21(22,23)24/h2-10H,11H2,1H3
InChIKeyXQELNLWTNDJFEG-UHFFFAOYSA-N
XLogP4.54
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole (CID 58015515) is 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole is COc1ccc2c(OCc3nnc4ccc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1.
What is the InChIKey of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?
The InChIKey is XQELNLWTNDJFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c1-30-13-3-4-14-15(8-13)25-7-6-16(14)31-11-20-27-26-19-5-2-12(10-29(19)20)17-9-18(28-32-17)21(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?
5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole has a molecular weight of 441.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 58015515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).