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

C54H57F3N14O9 — CID 158590257

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 158590257) has the molecular formula C54H57F3N14O9 and a molecular weight of 1103.13 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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: 158590257
• Molecular Formula: C54H57F3N14O9
• Molecular Weight: 1103.13 g/mol
• Exact Mass: 1102.44
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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: CCc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.CCc1cnc(-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/C26H27N7O3.C14H13N5O3.C12H16N2O.C2HF3O2/c1-4-18-12-28-24(33-17(3)29-15-30-33)22-21(18)20(13-27-22)23(34)26(36)31-10-11-32(16(2)14-31)25(35)19-8-6-5-7-9-19;1-3-8-4-16-13(19-7(2)17-6-18-19)11-10(8)9(5-15-11)12(20)14(21)22;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h5-9,12-13,15-16,27H,4,10-11,14H2,1-3H3;4-6,15H,3H2,1-2H3,(H,21,22);2-6,10,13H,7-9H2,1H3;(H,6,7)/t16-;;10-;/m1.1./s1
• InChIKey: XGNGZLQKQXPRBA-CUMCYJTPSA-N
• XLogP: 5.61
• TPSA: 300.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.13
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 158590257) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 CCc1cnc(-n2ncnc2C)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.CCc1cnc(-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 XGNGZLQKQXPRBA-CUMCYJTPSA-N. The full InChI is InChI=1S/C26H27N7O3.C14H13N5O3.C12H16N2O.C2HF3O2/c1-4-18-12-28-24(33-17(3)29-15-30-33)22-21(18)20(13-27-22)23(34)26(36)31-10-11-32(16(2)14-31)25(35)19-8-6-5-7-9-19;1-3-8-4-16-13(19-7(2)17-6-18-19)11-10(8)9(5-15-11)12(20)14(21)22;1-10-9-13-7-8-14(10)12(15)11-5-3-2-4-6-11;3-2(4,5)1(6)7/h5-9,12-13,15-16,27H,4,10-11,14H2,1-3H3;4-6,15H,3H2,1-2H3,(H,21,22);2-6,10,13H,7-9H2,1H3;(H,6,7)/t16-;;10-;/m1.1./s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 1103.13 g/mol, XLogP of 5.61, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-ethyl-7-(5-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;2-[4-ethyl-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 158590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).