5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide

C49H46N18O7 — CID 144729466

About 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide

5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 144729466) has the molecular formula C49H46N18O7 and a molecular weight of 999.03 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 144729466
• Molecular Formula: C49H46N18O7
• Molecular Weight: 999.03 g/mol
• Exact Mass: 998.38
• IUPAC Name: 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4(c5ccccc5)CC4c4nc(C(N)=O)nn4-c4ncc(OC)c5c(C(=O)C(=O)N6CCN(c7nc8ccccn8n7)CC6)c[nH]c45)CC3)c12
• InChI: InChI=1S/C49H46N18O7/c1-27-55-26-66(58-27)44-37-35(32(73-2)24-53-44)29(22-51-37)39(68)47(72)62-17-19-64(20-18-62)49(28-9-5-4-6-10-28)21-31(49)43-57-42(41(50)70)59-67(43)45-38-36(33(74-3)25-54-45)30(23-52-38)40(69)46(71)61-13-15-63(16-14-61)48-56-34-11-7-8-12-65(34)60-48/h4-12,22-26,31,51-52H,13-21H2,1-3H3,(H2,50,70)
• InChIKey: LJFKLYYEVKQFTJ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 291.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.03
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide (CID 144729466) is 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4(c5ccccc5)CC4c4nc(C(N)=O)nn4-c4ncc(OC)c5c(C(=O)C(=O)N6CCN(c7nc8ccccn8n7)CC6)c[nH]c45)CC3)c12.

What is the InChIKey of 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is LJFKLYYEVKQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N18O7/c1-27-55-26-66(58-27)44-37-35(32(73-2)24-53-44)29(22-51-37)39(68)47(72)62-17-19-64(20-18-62)49(28-9-5-4-6-10-28)21-31(49)43-57-42(41(50)70)59-67(43)45-38-36(33(74-3)25-54-45)30(23-52-38)40(69)46(71)61-13-15-63(16-14-61)48-56-34-11-7-8-12-65(34)60-48/h4-12,22-26,31,51-52H,13-21H2,1-3H3,(H2,50,70).

What are the key properties of 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide?

5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 999.03 g/mol, XLogP of 2.01, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]-2-phenylcyclopropyl]-1-[4-methoxy-3-[2-oxo-2-[4-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 144729466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).