1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

C56H65F3N14O11 — CID 157482336

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 157482336) has the molecular formula C56H65F3N14O11 and a molecular weight of 1167.22 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 157482336
• Molecular Formula: C56H65F3N14O11
• Molecular Weight: 1167.22 g/mol
• Exact Mass: 1166.49
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
• SMILES: CC.CC.COc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.COc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)O)c12.C[C@@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25N7O4.C13H11N5O4.C12H16N2O.C2HF3O2.2C2H6/c1-15-13-30(9-10-31(15)24(34)17-7-5-4-6-8-17)25(35)22(33)18-11-26-21-20(18)19(36-3)12-27-23(21)32-16(2)28-14-29-32;1-6-16-5-17-18(6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;3-2(4,5)1(6)7;2*1-2/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3;3-5,14H,1-2H3,(H,20,21);2-6,10,13H,7-9H2,1H3;(H,6,7);2*1-2H3/t15-;;10-;;;/m1.1.../s1
• InChIKey: ZNNCEPCIMYWTLI-BUFQRADESA-N
• XLogP: 6.55
• TPSA: 318.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.22
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 157482336) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is CC.CC.COc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.COc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)O)c12.C[C@@H]1CNCCN1C(=O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ZNNCEPCIMYWTLI-BUFQRADESA-N. The full InChI is InChI=1S/C25H25N7O4.C13H11N5O4.C12H16N2O.C2HF3O2.2C2H6/c1-15-13-30(9-10-31(15)24(34)17-7-5-4-6-8-17)25(35)22(33)18-11-26-21-20(18)19(36-3)12-27-23(21)32-16(2)28-14-29-32;1-6-16-5-17-18(6)12-10-9(8(22-2)4-15-12)7(3-14-10)11(19)13(20)21;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;3-2(4,5)1(6)7;2*1-2/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3;3-5,14H,1-2H3,(H,20,21);2-6,10,13H,7-9H2,1H3;(H,6,7);2*1-2H3/t15-;;10-;;;/m1.1.../s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 1167.22 g/mol, XLogP of 6.55, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;ethane;2-[4-methoxy-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;[(2R)-2-methylpiperazin-1-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157482336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).