3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H26FN5O4 — CID 59996755

About 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 59996755) has the molecular formula C23H26FN5O4 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 59996755
• Molecular Formula: C23H26FN5O4
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.20
• IUPAC Name: 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O)c1cccc(F)c1
• InChI: InChI=1S/C23H26FN5O4/c1-5-16(13-8-6-9-14(24)12-13)25-19-18(21(31)27-29(4)23(19)33)26-17-11-7-10-15(20(17)30)22(32)28(2)3/h6-12,16,25-26,30H,5H2,1-4H3,(H,27,31)/t16-/m1/s1
• InChIKey: WVYRMVBNWSYOQA-MRXNPFEDSA-N
• XLogP: 2.93
• TPSA: 119.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 59996755) is 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)[nH]n(C)c1=O)c1cccc(F)c1.

What is the InChIKey of 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is WVYRMVBNWSYOQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FN5O4/c1-5-16(13-8-6-9-14(24)12-13)25-19-18(21(31)27-29(4)23(19)33)26-17-11-7-10-15(20(17)30)22(32)28(2)3/h6-12,16,25-26,30H,5H2,1-4H3,(H,27,31)/t16-/m1/s1.

What are the key properties of 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(3-fluorophenyl)propyl]amino]-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 59996755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).