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

C31H39N9O2 — CID 135992231

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

2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 135992231) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 135992231
• Molecular Formula: C31H39N9O2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.32
• IUPAC Name: 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(CC(=O)N6CCCCC6)CC5)[nH]4)c3c2)c1C
• InChI: InChI=1S/C31H39N9O2/c1-3-32-16-23-17-33-18-25(21(23)2)22-7-8-26-24(15-22)29(37-36-26)30-34-19-27(35-30)31(42)40-13-11-38(12-14-40)20-28(41)39-9-5-4-6-10-39/h7-8,15,17-19,32H,3-6,9-14,16,20H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: QAAFRBMRAZXSBF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 126.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 135992231) is 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone.

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

The canonical SMILES for 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(CC(=O)N6CCCCC6)CC5)[nH]4)c3c2)c1C.

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

The InChIKey is QAAFRBMRAZXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-3-32-16-23-17-33-18-25(21(23)2)22-7-8-26-24(15-22)29(37-36-26)30-34-19-27(35-30)31(42)40-13-11-38(12-14-40)20-28(41)39-9-5-4-6-10-39/h7-8,15,17-19,32H,3-6,9-14,16,20H2,1-2H3,(H,34,35)(H,36,37).

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

2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 569.71 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazole-5-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 135992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).