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-thiazole

C22H17F2N5OS — CID 118732958

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-thiazole
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIInChI=1S/C22H17F2N5OS/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
InChIKeyWCZSECOAKCEWGT-JOCHJYFZSA-N
MW437.48 g/mol
LogP5.09
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-thiazole

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-thiazole (PubChem CID 118732958) has the molecular formula C22H17F2N5OS and a molecular weight of 437.48 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-thiazole.

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-thiazole
PubChem CID118732958
Molecular FormulaC22H17F2N5OS
Molecular Weight437.48 g/mol
Exact Mass437.11
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-thiazole
SMILESCOc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)ns5)cn34)cc2c1
InChIInChI=1S/C22H17F2N5OS/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
InChIKeyWCZSECOAKCEWGT-JOCHJYFZSA-N
XLogP5.09
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.09
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-thiazole 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-thiazole?
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-thiazole (CID 118732958) 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-thiazole.
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-thiazole?
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-thiazole is COc1cnc2ccc([C@@](C)(F)c3nnc4c(F)cc(-c5cc(C)ns5)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-thiazole?
The InChIKey is WCZSECOAKCEWGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17F2N5OS/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-thiazole?
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-thiazole has a molecular weight of 437.48 g/mol, XLogP of 5.09, 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-thiazole is sourced from PubChem (CID 118732958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).