N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

C33H41N5O2 — CID 134222670

About N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 134222670) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
• PubChem CID: 134222670
• Molecular Formula: C33H41N5O2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.33
• IUPAC Name: N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)C4)cc3)nn2)CC1
• InChI: InChI=1S/C33H41N5O2/c1-4-31(40)38(3)27-16-10-23(11-17-27)18-30(39)35-29-19-28(24-8-6-5-7-9-24)32(37-36-29)25-12-14-26(15-13-25)33(34)20-22(2)21-33/h5-9,12-15,19,22-23,27H,4,10-11,16-18,20-21,34H2,1-3H3,(H,35,36,39)
• InChIKey: JJZJRGCIXVSTHU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 134222670) is N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

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

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

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

The InChIKey is JJZJRGCIXVSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-4-31(40)38(3)27-16-10-23(11-17-27)18-30(39)35-29-19-28(24-8-6-5-7-9-24)32(37-36-29)25-12-14-26(15-13-25)33(34)20-22(2)21-33/h5-9,12-15,19,22-23,27H,4,10-11,16-18,20-21,34H2,1-3H3,(H,35,36,39).

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

N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 539.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 134222670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).