[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate

C36H35FN6O8S — CID 126756425

About [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate

[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate (PubChem CID 126756425) has the molecular formula C36H35FN6O8S and a molecular weight of 730.78 g/mol. Its IUPAC name is [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate
• PubChem CID: 126756425
• Molecular Formula: C36H35FN6O8S
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.22
• IUPAC Name: [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OCOC(=O)C1CCNCC1)c1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C36H35FN6O8S/c1-49-31-20-29(52(2,47)48)12-13-30(31)43(36(46)51-22-50-34(45)25-15-17-38-18-16-25)35-40-32-14-7-26(21-42(32)41-35)24-5-10-28(11-6-24)39-33(44)19-23-3-8-27(37)9-4-23/h3-14,20-21,25,38H,15-19,22H2,1-2H3,(H,39,44)
• InChIKey: DRQXPLLFARNMKY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate?

The IUPAC name of [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate (CID 126756425) is [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate.

What is the SMILES notation for [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate?

The canonical SMILES for [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OCOC(=O)C1CCNCC1)c1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate?

The InChIKey is DRQXPLLFARNMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O8S/c1-49-31-20-29(52(2,47)48)12-13-30(31)43(36(46)51-22-50-34(45)25-15-17-38-18-16-25)35-40-32-14-7-26(21-42(32)41-35)24-5-10-28(11-6-24)39-33(44)19-23-3-8-27(37)9-4-23/h3-14,20-21,25,38H,15-19,22H2,1-2H3,(H,39,44).

What are the key properties of [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate?

[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate has a molecular weight of 730.78 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl piperidine-4-carboxylate is sourced from PubChem (CID 126756425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).