1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone

C26H30N8O2 — CID 135992288

About 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 135992288) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 135992288
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(C(C)=O)CC5)[nH]4)c3c2)c1C
• InChI: InChI=1S/C26H30N8O2/c1-4-27-12-19-13-28-14-21(16(19)2)18-5-6-22-20(11-18)24(32-31-22)25-29-15-23(30-25)26(36)34-9-7-33(8-10-34)17(3)35/h5-6,11,13-15,27H,4,7-10,12H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: MPFAMIXGEWKYKM-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone (CID 135992288) is 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(C(C)=O)CC5)[nH]4)c3c2)c1C.

What is the InChIKey of 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is MPFAMIXGEWKYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-4-27-12-19-13-28-14-21(16(19)2)18-5-6-22-20(11-18)24(32-31-22)25-29-15-23(30-25)26(36)34-9-7-33(8-10-34)17(3)35/h5-6,11,13-15,27H,4,7-10,12H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone?

1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 486.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135992288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).