N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C30H34F2N6O2 — CID 168988781

About N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988781) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988781
• Molecular Formula: C30H34F2N6O2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)C(C)(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1
• InChI: InChI=1S/C30H34F2N6O2/c1-18(2)29(3,4)34-16-19-22(33)8-9-23(26(19)37-15-14-30(17-37)12-13-30)35-28(40)24-10-11-25(39)38(36-24)27-20(31)6-5-7-21(27)32/h5-11,16,18H,12-15,17,33H2,1-4H3,(H,35,40)/b34-16+
• InChIKey: GHAAEFFILFMLQK-AABVJFSESA-N
• XLogP: 5.19
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988781) is N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC(C)C(C)(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC2(CC2)C1.

What is the InChIKey of N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is GHAAEFFILFMLQK-AABVJFSESA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-18(2)29(3,4)34-16-19-22(33)8-9-23(26(19)37-15-14-30(17-37)12-13-30)35-28(40)24-10-11-25(39)38(36-24)27-20(31)6-5-7-21(27)32/h5-11,16,18H,12-15,17,33H2,1-4H3,(H,35,40)/b34-16+.

What are the key properties of N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-(5-azaspiro[2.4]heptan-5-yl)-3-(2,3-dimethylbutan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).