[1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate

C41H46FN5O8S — CID 123770461

About [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate

[1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate (PubChem CID 123770461) has the molecular formula C41H46FN5O8S and a molecular weight of 787.91 g/mol. Its IUPAC name is [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate
• PubChem CID: 123770461
• Molecular Formula: C41H46FN5O8S
• Molecular Weight: 787.91 g/mol
• Exact Mass: 787.31
• IUPAC Name: [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(CC(C)C)OC(=O)CC(C)(C)C)c1nc2ccc(-c3ccc(NC(=O)C(C)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C41H46FN5O8S/c1-25(2)21-37(54-36(48)23-41(4,5)6)55-40(50)47(33-19-18-32(56(8,51)52)22-34(33)53-7)39-44-35-20-13-29(24-46(35)45-39)28-11-16-31(17-12-28)43-38(49)26(3)27-9-14-30(42)15-10-27/h9-20,22,24-26,37H,21,23H2,1-8H3,(H,43,49)
• InChIKey: QKGMUMCOSASWHU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 158.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.91
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate?

The IUPAC name of [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate (CID 123770461) is [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate.

What is the SMILES notation for [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate?

The canonical SMILES for [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate is COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(CC(C)C)OC(=O)CC(C)(C)C)c1nc2ccc(-c3ccc(NC(=O)C(C)c4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate?

The InChIKey is QKGMUMCOSASWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN5O8S/c1-25(2)21-37(54-36(48)23-41(4,5)6)55-40(50)47(33-19-18-32(56(8,51)52)22-34(33)53-7)39-44-35-20-13-29(24-46(35)45-39)28-11-16-31(17-12-28)43-38(49)26(3)27-9-14-30(42)15-10-27/h9-20,22,24-26,37H,21,23H2,1-8H3,(H,43,49).

What are the key properties of [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate?

[1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate has a molecular weight of 787.91 g/mol, XLogP of 8.32, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxy-3-methylbutyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 123770461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).