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

C24H22FN7O3 — CID 15958888

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

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958888) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958888
• Molecular Formula: C24H22FN7O3
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1
• InChI: InChI=1S/C24H22FN7O3/c1-14-12-30(8-9-31(14)23(34)16-6-4-3-5-7-16)24(35)21(33)17-10-26-20-19(17)18(25)11-27-22(20)32-13-28-15(2)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m1/s1
• InChIKey: KIDMEKDAFFDGOE-CQSZACIVSA-N
• XLogP: 2.15
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958888) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is KIDMEKDAFFDGOE-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-14-12-30(8-9-31(14)23(34)16-6-4-3-5-7-16)24(35)21(33)17-10-26-20-19(17)18(25)11-27-22(20)32-13-28-15(2)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 475.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).