1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate

C38H39FN6O9S — CID 144755670

About 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate

1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate (PubChem CID 144755670) has the molecular formula C38H39FN6O9S and a molecular weight of 774.83 g/mol. Its IUPAC name is 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate.

Molecular Properties

• Compound Name: 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate
• PubChem CID: 144755670
• Molecular Formula: C38H39FN6O9S
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.25
• IUPAC Name: 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)CNC(=O)CC(C)C)c1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C38H39FN6O9S/c1-23(2)18-34(46)40-21-36(48)53-24(3)54-38(49)45(31-16-15-30(55(5,50)51)20-32(31)52-4)37-42-33-17-10-27(22-44(33)43-37)26-8-13-29(14-9-26)41-35(47)19-25-6-11-28(39)12-7-25/h6-17,20,22-24H,18-19,21H2,1-5H3,(H,40,46)(H,41,47)
• InChIKey: PMUASGNAWVGWMN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 187.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	5.45
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 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate?

The IUPAC name of 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate (CID 144755670) is 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate.

What is the SMILES notation for 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate?

The canonical SMILES for 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(C)OC(=O)CNC(=O)CC(C)C)c1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate?

The InChIKey is PMUASGNAWVGWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN6O9S/c1-23(2)18-34(46)40-21-36(48)53-24(3)54-38(49)45(31-16-15-30(55(5,50)51)20-32(31)52-4)37-42-33-17-10-27(22-44(33)43-37)26-8-13-29(14-9-26)41-35(47)19-25-6-11-28(39)12-7-25/h6-17,20,22-24H,18-19,21H2,1-5H3,(H,40,46)(H,41,47).

What are the key properties of 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate?

1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate has a molecular weight of 774.83 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxyethyl 2-(3-methylbutanoylamino)acetate is sourced from PubChem (CID 144755670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).