2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

C32H28N8O2 — CID 129136014

About 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (PubChem CID 129136014) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• PubChem CID: 129136014
• Molecular Formula: C32H28N8O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• SMILES: N#Cc1ccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5ccc(C#N)cc5)nn4)C3)nn2)cc1
• InChI: InChI=1S/C32H28N8O2/c33-19-23-8-4-21(5-9-23)16-31(41)35-29-14-12-27(37-39-29)25-2-1-3-26(18-25)28-13-15-30(40-38-28)36-32(42)17-22-6-10-24(20-34)11-7-22/h4-15,25-26H,1-3,16-18H2,(H,35,39,41)(H,36,40,42)/t25-,26-/m0/s1
• InChIKey: LYEJZAGNNDEGDL-UIOOFZCWSA-N
• XLogP: 4.81
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (CID 129136014) is 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is N#Cc1ccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5ccc(C#N)cc5)nn4)C3)nn2)cc1.

What is the InChIKey of 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The InChIKey is LYEJZAGNNDEGDL-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H28N8O2/c33-19-23-8-4-21(5-9-23)16-31(41)35-29-14-12-27(37-39-29)25-2-1-3-26(18-25)28-13-15-30(40-38-28)36-32(42)17-22-6-10-24(20-34)11-7-22/h4-15,25-26H,1-3,16-18H2,(H,35,39,41)(H,36,40,42)/t25-,26-/m0/s1.

What are the key properties of 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide has a molecular weight of 556.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129136014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).