5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

C22H17F2N5O2 — CID 118732959

IUPAC5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
InChIKeyWIXYFSZDBHGKBE-JOCHJYFZSA-N
MW421.41 g/mol
LogP4.62
Rot. Bonds4

About 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (PubChem CID 118732959) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
PubChem CID118732959
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
InChIInChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1
InChIKeyWIXYFSZDBHGKBE-JOCHJYFZSA-N
XLogP4.62
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole (CID 118732959) is 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1.
What is the InChIKey of 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
The InChIKey is WIXYFSZDBHGKBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-12-6-19(31-28-12)14-9-17(23)20-26-27-21(29(20)11-14)22(2,24)15-4-5-18-13(7-15)8-16(30-3)10-25-18/h4-11H,1-3H3/t22-/m1/s1.
What are the key properties of 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole?
5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole has a molecular weight of 421.41 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-3-[(1R)-1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 118732959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).