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

C32H28N8O2 — CID 129135948

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

2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (PubChem CID 129135948) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• PubChem CID: 129135948
• Molecular Formula: C32H28N8O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• SMILES: N#Cc1ccccc1CC(=O)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccc4C#N)nn3)C2)nn1
• InChI: InChI=1S/C32H28N8O2/c33-19-25-8-3-1-6-21(25)17-31(41)35-29-14-12-27(37-39-29)23-10-5-11-24(16-23)28-13-15-30(40-38-28)36-32(42)18-22-7-2-4-9-26(22)20-34/h1-4,6-9,12-15,23-24H,5,10-11,16-18H2,(H,35,39,41)(H,36,40,42)/t23-,24-/m0/s1
• InChIKey: IXQLPAISRGBMGT-ZEQRLZLVSA-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-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (CID 129135948) is 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

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

The canonical SMILES for 2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is N#Cc1ccccc1CC(=O)Nc1ccc([C@H]2CCC[C@H](c3ccc(NC(=O)Cc4ccccc4C#N)nn3)C2)nn1.

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

The InChIKey is IXQLPAISRGBMGT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H28N8O2/c33-19-25-8-3-1-6-21(25)17-31(41)35-29-14-12-27(37-39-29)23-10-5-11-24(16-23)28-13-15-30(40-38-28)36-32(42)18-22-7-2-4-9-26(22)20-34/h1-4,6-9,12-15,23-24H,5,10-11,16-18H2,(H,35,39,41)(H,36,40,42)/t23-,24-/m0/s1.

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

2-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-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-(2-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(2-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129135948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).