2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

C34H43N5O3 — CID 121439058

About 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (PubChem CID 121439058) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
• PubChem CID: 121439058
• Molecular Formula: C34H43N5O3
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.34
• IUPAC Name: 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
• SMILES: CC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)nn2)CC1
• InChI: InChI=1S/C34H43N5O3/c1-22(2)39(23(3)40)28-16-10-24(11-17-28)18-31(41)36-30-19-29(25-8-6-5-7-9-25)32(38-37-30)26-12-14-27(15-13-26)34(35)20-33(4,42)21-34/h5-9,12-15,19,22,24,28,42H,10-11,16-18,20-21,35H2,1-4H3,(H,36,37,41)
• InChIKey: ZHDISQQEBOUBCR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?

The IUPAC name of 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (CID 121439058) is 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.

What is the SMILES notation for 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?

The canonical SMILES for 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is CC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)nn2)CC1.

What is the InChIKey of 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?

The InChIKey is ZHDISQQEBOUBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O3/c1-22(2)39(23(3)40)28-16-10-24(11-17-28)18-31(41)36-30-19-29(25-8-6-5-7-9-25)32(38-37-30)26-12-14-27(15-13-26)34(35)20-33(4,42)21-34/h5-9,12-15,19,22,24,28,42H,10-11,16-18,20-21,35H2,1-4H3,(H,36,37,41).

What are the key properties of 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?

2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide has a molecular weight of 569.75 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is sourced from PubChem (CID 121439058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).