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

C29H36F2N6O2 — CID 168988138

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

N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane (PubChem CID 168988138) has the molecular formula C29H36F2N6O2 and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane
• PubChem CID: 168988138
• Molecular Formula: C29H36F2N6O2
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.29
• IUPAC Name: N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane
• SMILES: CC.CC1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/C(C)(C)C)C1
• InChI: InChI=1S/C27H30F2N6O2.C2H6/c1-16-12-13-34(15-16)24-17(14-31-27(2,3)4)20(30)8-9-21(24)32-26(37)22-10-11-23(36)35(33-22)25-18(28)6-5-7-19(25)29;1-2/h5-11,14,16H,12-13,15,30H2,1-4H3,(H,32,37);1-2H3/b31-14+
• InChIKey: WVHJZXRPPHKPKQ-NJKUOPELSA-N
• XLogP: 5.43
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.43
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-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

The IUPAC name of N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane (CID 168988138) is N-[4-amino-3-(tert-butyliminomethyl)-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-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane?

The canonical SMILES for N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane is CC.CC1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/C(C)(C)C)C1.

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

The InChIKey is WVHJZXRPPHKPKQ-NJKUOPELSA-N. The full InChI is InChI=1S/C27H30F2N6O2.C2H6/c1-16-12-13-34(15-16)24-17(14-31-27(2,3)4)20(30)8-9-21(24)32-26(37)22-10-11-23(36)35(33-22)25-18(28)6-5-7-19(25)29;1-2/h5-11,14,16H,12-13,15,30H2,1-4H3,(H,32,37);1-2H3/b31-14+;.

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

N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane has a molecular weight of 538.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(tert-butyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethane is sourced from PubChem (CID 168988138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).