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

C25H27F2N5O4S — CID 134516413

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

N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (PubChem CID 134516413) has the molecular formula C25H27F2N5O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
• PubChem CID: 134516413
• Molecular Formula: C25H27F2N5O4S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(NCC(C)(C)O)c3nnc(C)n3c2)c1
• InChI: InChI=1S/C25H27F2N5O4S/c1-5-37(34,35)31-18-7-9-22(36-23-8-6-17(26)11-20(23)27)19(12-18)16-10-21(28-14-25(3,4)33)24-30-29-15(2)32(24)13-16/h6-13,28,31,33H,5,14H2,1-4H3
• InChIKey: RAMGIENRBFRLCA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide (CID 134516413) is N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide.

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

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

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

The InChIKey is RAMGIENRBFRLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4S/c1-5-37(34,35)31-18-7-9-22(36-23-8-6-17(26)11-20(23)27)19(12-18)16-10-21(28-14-25(3,4)33)24-30-29-15(2)32(24)13-16/h6-13,28,31,33H,5,14H2,1-4H3.

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

N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide has a molecular weight of 531.59 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-[8-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 134516413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).