N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide

C22H21F2N5O3S — CID 155679987

About N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (PubChem CID 155679987) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
• PubChem CID: 155679987
• Molecular Formula: C22H21F2N5O3S
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.13
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC)c3nnc(C)n3c2)c1
• InChI: InChI=1S/C22H21F2N5O3S/c1-4-33(30,31)28-16-6-8-20(32-21-7-5-15(23)10-18(21)24)17(11-16)14-9-19(25-3)22-27-26-13(2)29(22)12-14/h5-12,25,28H,4H2,1-3H3
• InChIKey: WLJICDHIIXQSOS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (CID 155679987) is N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NC)c3nnc(C)n3c2)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?

The InChIKey is WLJICDHIIXQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-4-33(30,31)28-16-6-8-20(32-21-7-5-15(23)10-18(21)24)17(11-16)14-9-19(25-3)22-27-26-13(2)29(22)12-14/h5-12,25,28H,4H2,1-3H3.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide has a molecular weight of 473.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-[3-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 155679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).