1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine

C52H54N20O11S2 — CID 157176295

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine (PubChem CID 157176295) has the molecular formula C52H54N20O11S2 and a molecular weight of 1199.27 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine
• PubChem CID: 157176295
• Molecular Formula: C52H54N20O11S2
• Molecular Weight: 1199.27 g/mol
• Exact Mass: 1198.37
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(S(C)(=O)=O)nn4-c4ccccc4)CC3)c12.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.CS(=O)(=O)c1nc(N2CCNCC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H26N10O5S.C13H11N5O4.C13H17N5O2S/c1-16-29-15-35(31-16)23-21-20(19(41-2)14-28-23)18(13-27-21)22(37)24(38)33-9-11-34(12-10-33)26-30-25(42(3,39)40)32-36(26)17-7-5-4-6-8-17;1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;1-21(19,20)12-15-13(17-9-7-14-8-10-17)18(16-12)11-5-3-2-4-6-11/h4-8,13-15,27H,9-12H2,1-3H3;3-5,14H,1-2H3,(H,20,21);2-6,14H,7-10H2,1H3
• InChIKey: AOASWMOLRZROBD-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 377.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.27
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine?

The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine (CID 157176295) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine.

What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine?

The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(S(C)(=O)=O)nn4-c4ccccc4)CC3)c12.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)O)c12.CS(=O)(=O)c1nc(N2CCNCC2)n(-c2ccccc2)n1.

What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine?

The InChIKey is AOASWMOLRZROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O5S.C13H11N5O4.C13H17N5O2S/c1-16-29-15-35(31-16)23-21-20(19(41-2)14-28-23)18(13-27-21)22(37)24(38)33-9-11-34(12-10-33)26-30-25(42(3,39)40)32-36(26)17-7-5-4-6-8-17;1-6-16-5-18(17-6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;1-21(19,20)12-15-13(17-9-7-14-8-10-17)18(16-12)11-5-3-2-4-6-11/h4-8,13-15,27H,9-12H2,1-3H3;3-5,14H,1-2H3,(H,20,21);2-6,14H,7-10H2,1H3.

What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine?

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine has a molecular weight of 1199.27 g/mol, XLogP of 1.78, 14 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione;2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-(5-methylsulfonyl-2-phenyl-1,2,4-triazol-3-yl)piperazine is sourced from PubChem (CID 157176295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).