N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane

C30H38F2N6O2 — CID 168988390

About N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane

N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane (PubChem CID 168988390) has the molecular formula C30H38F2N6O2 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane
• PubChem CID: 168988390
• Molecular Formula: C30H38F2N6O2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.30
• IUPAC Name: N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane
• SMILES: CC.CCC(C)(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(C)C1
• InChI: InChI=1S/C28H32F2N6O2.C2H6/c1-5-28(3,4)32-15-18-21(31)9-10-22(25(18)35-14-13-17(2)16-35)33-27(38)23-11-12-24(37)36(34-23)26-19(29)7-6-8-20(26)30;1-2/h6-12,15,17H,5,13-14,16,31H2,1-4H3,(H,33,38);1-2H3/b32-15+
• InChIKey: ITQZMGCLNDCVBT-VMKKQKLVSA-N
• XLogP: 5.83
• 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	552.67
LogP ≤ 5	5.83
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-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

The IUPAC name of N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane (CID 168988390) is N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane.

What is the SMILES notation for N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

The canonical SMILES for N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane is CC.CCC(C)(C)/N=C/c1c(N)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCC(C)C1.

What is the InChIKey of N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

The InChIKey is ITQZMGCLNDCVBT-VMKKQKLVSA-N. The full InChI is InChI=1S/C28H32F2N6O2.C2H6/c1-5-28(3,4)32-15-18-21(31)9-10-22(25(18)35-14-13-17(2)16-35)33-27(38)23-11-12-24(37)36(34-23)26-19(29)7-6-8-20(26)30;1-2/h6-12,15,17H,5,13-14,16,31H2,1-4H3,(H,33,38);1-2H3/b32-15+;.

What are the key properties of N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane has a molecular weight of 552.67 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(2-methylbutan-2-yliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane is sourced from PubChem (CID 168988390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).