N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene

C29H31F5N6O2 — CID 168988896

About N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene

N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene (PubChem CID 168988896) has the molecular formula C29H31F5N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene.

Molecular Properties

• Compound Name: N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene
• PubChem CID: 168988896
• Molecular Formula: C29H31F5N6O2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene
• SMILES: C=C.C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/CCCC(F)(F)F)C1
• InChI: InChI=1S/C27H27F5N6O2.C2H4/c1-16-10-13-37(15-16)24-17(14-34-12-3-11-27(30,31)32)20(33)6-7-21(24)35-26(40)22-8-9-23(39)38(36-22)25-18(28)4-2-5-19(25)29;1-2/h2,4-9,14,16H,3,10-13,15,33H2,1H3,(H,35,40);1-2H2/b34-14+;/t16-;/m0./s1
• InChIKey: NMQCMIVUKCTQLO-JWMZAWSJSA-N
• XLogP: 5.76
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene?

The IUPAC name of N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene (CID 168988896) is N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene.

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

The canonical SMILES for N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene is C=C.C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/CCCC(F)(F)F)C1.

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

The InChIKey is NMQCMIVUKCTQLO-JWMZAWSJSA-N. The full InChI is InChI=1S/C27H27F5N6O2.C2H4/c1-16-10-13-37(15-16)24-17(14-34-12-3-11-27(30,31)32)20(33)6-7-21(24)35-26(40)22-8-9-23(39)38(36-22)25-18(28)4-2-5-19(25)29;1-2/h2,4-9,14,16H,3,10-13,15,33H2,1H3,(H,35,40);1-2H2/b34-14+;/t16-;/m0./s1.

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

N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene has a molecular weight of 590.60 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[(3S)-3-methylpyrrolidin-1-yl]-3-(4,4,4-trifluorobutyliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide;ethene is sourced from PubChem (CID 168988896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).