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

C37H39FN6O8S — CID 123258986

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

[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate (PubChem CID 123258986) has the molecular formula C37H39FN6O8S and a molecular weight of 746.82 g/mol. Its IUPAC name is [[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate
• PubChem CID: 123258986
• Molecular Formula: C37H39FN6O8S
• Molecular Weight: 746.82 g/mol
• Exact Mass: 746.25
• IUPAC Name: [[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate
• SMILES: COc1cc(S(C)(=O)=O)ccc1N(C(=O)OCOC(=O)C(N)C(C)(C)C)c1nc2ccc(-c3ccc(NC(=O)C(C)c4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C37H39FN6O8S/c1-22(23-7-12-26(38)13-8-23)33(45)40-27-14-9-24(10-15-27)25-11-18-31-41-35(42-43(31)20-25)44(29-17-16-28(53(6,48)49)19-30(29)50-5)36(47)52-21-51-34(46)32(39)37(2,3)4/h7-20,22,32H,21,39H2,1-6H3,(H,40,45)
• InChIKey: LLPGSHGJWOJXSL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 184.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.82
LogP ≤ 5	5.84
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)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate?

The IUPAC name of [[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate (CID 123258986) is [[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate.

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

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

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

The InChIKey is LLPGSHGJWOJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O8S/c1-22(23-7-12-26(38)13-8-23)33(45)40-27-14-9-24(10-15-27)25-11-18-31-41-35(42-43(31)20-25)44(29-17-16-28(53(6,48)49)19-30(29)50-5)36(47)52-21-51-34(46)32(39)37(2,3)4/h7-20,22,32H,21,39H2,1-6H3,(H,40,45).

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

[[6-[4-[2-(4-fluorophenyl)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate has a molecular weight of 746.82 g/mol, XLogP of 5.84, 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)propanoylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-4-methylsulfonylphenyl)carbamoyl]oxymethyl 2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 123258986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).