4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one

C20H27F3N8O — CID 167022583

About 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one

4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (PubChem CID 167022583) has the molecular formula C20H27F3N8O and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
• PubChem CID: 167022583
• Molecular Formula: C20H27F3N8O
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.23
• IUPAC Name: 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
• SMILES: C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)N1CCC(N)C1)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H27F3N8O/c1-10(11-5-12(20(21,22)23)7-14(25)6-11)28-18-15(17(27)19(32)30(2)29-18)8-16(26)31-4-3-13(24)9-31/h5-8,10,13H,3-4,9,24-27H2,1-2H3,(H,28,29)/b16-8+/t10-,13?/m1/s1
• InChIKey: MENRGKLYPUOSBQ-FOIOUNBGSA-N
• XLogP: 1.43
• TPSA: 154.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

The IUPAC name of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (CID 167022583) is 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.

What is the SMILES notation for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

The canonical SMILES for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)N1CCC(N)C1)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

The InChIKey is MENRGKLYPUOSBQ-FOIOUNBGSA-N. The full InChI is InChI=1S/C20H27F3N8O/c1-10(11-5-12(20(21,22)23)7-14(25)6-11)28-18-15(17(27)19(32)30(2)29-18)8-16(26)31-4-3-13(24)9-31/h5-8,10,13H,3-4,9,24-27H2,1-2H3,(H,28,29)/b16-8+/t10-,13?/m1/s1.

What are the key properties of 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 452.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[(E)-2-amino-2-(3-aminopyrrolidin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 167022583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).