5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole

C20H12F3N5S — CID 118732798

IUPAC5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)s1
InChIInChI=1S/C20H12F3N5S/c1-11-25-9-17(29-11)13-8-15(21)18-26-27-19(28(18)10-13)20(22,23)14-4-5-16-12(7-14)3-2-6-24-16/h2-10H,1H3
InChIKeyNKYMWVLKAPEFNR-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.99
Rot. Bonds3

About 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole

5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole (PubChem CID 118732798) has the molecular formula C20H12F3N5S and a molecular weight of 411.41 g/mol. Its IUPAC name is 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole
PubChem CID118732798
Molecular FormulaC20H12F3N5S
Molecular Weight411.41 g/mol
Exact Mass411.08
IUPAC Name5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)s1
InChIInChI=1S/C20H12F3N5S/c1-11-25-9-17(29-11)13-8-15(21)18-26-27-19(28(18)10-13)20(22,23)14-4-5-16-12(7-14)3-2-6-24-16/h2-10H,1H3
InChIKeyNKYMWVLKAPEFNR-UHFFFAOYSA-N
XLogP4.99
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole (CID 118732798) is 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole is Cc1ncc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)s1.
What is the InChIKey of 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole?
The InChIKey is NKYMWVLKAPEFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5S/c1-11-25-9-17(29-11)13-8-15(21)18-26-27-19(28(18)10-13)20(22,23)14-4-5-16-12(7-14)3-2-6-24-16/h2-10H,1H3.
What are the key properties of 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole?
5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole has a molecular weight of 411.41 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[difluoro(quinolin-6-yl)methyl]-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 118732798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).