2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate

C35H34FN5O8S2 — CID 145418050

About 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate

2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate (PubChem CID 145418050) has the molecular formula C35H34FN5O8S2 and a molecular weight of 735.82 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate
• PubChem CID: 145418050
• Molecular Formula: C35H34FN5O8S2
• Molecular Weight: 735.82 g/mol
• Exact Mass: 735.18
• IUPAC Name: 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate
• SMILES: COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.Cc1ccc(S(=O)(=O)O)cc1.O
• InChI: InChI=1S/C28H24FN5O4S.C7H8O3S.H2O/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18;1-6-2-4-7(5-3-6)11(8,9)10;/h3-14,16-17H,15H2,1-2H3,(H,30,35)(H,31,33);2-5H,1H3,(H,8,9,10);1H2
• InChIKey: PMWRRANPQLDPOW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 200.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.82
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate?

The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate (CID 145418050) is 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate?

The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate is COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.Cc1ccc(S(=O)(=O)O)cc1.O.

What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate?

The InChIKey is PMWRRANPQLDPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S.C7H8O3S.H2O/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18;1-6-2-4-7(5-3-6)11(8,9)10;/h3-14,16-17H,15H2,1-2H3,(H,30,35)(H,31,33);2-5H,1H3,(H,8,9,10);1H2.

What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate?

2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate has a molecular weight of 735.82 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide;4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 145418050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).