N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C30H32F2N6O2 — CID 168988353

About N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988353) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988353
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: CC1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/C23CCC(CC2)C3)C1
• InChI: InChI=1S/C30H32F2N6O2/c1-18-11-14-37(17-18)27-20(16-34-30-12-9-19(15-30)10-13-30)23(33)5-6-24(27)35-29(40)25-7-8-26(39)38(36-25)28-21(31)3-2-4-22(28)32/h2-8,16,18-19H,9-15,17,33H2,1H3,(H,35,40)/b34-16+
• InChIKey: UCNYPHPQLKYPSD-AABVJFSESA-N
• XLogP: 4.94
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.94
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-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988353) is N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is CC1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc(N)c2/C=N/C23CCC(CC2)C3)C1.

What is the InChIKey of N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is UCNYPHPQLKYPSD-AABVJFSESA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-18-11-14-37(17-18)27-20(16-34-30-12-9-19(15-30)10-13-30)23(33)5-6-24(27)35-29(40)25-7-8-26(39)38(36-25)28-21(31)3-2-4-22(28)32/h2-8,16,18-19H,9-15,17,33H2,1H3,(H,35,40)/b34-16+.

What are the key properties of N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(1-bicyclo[2.2.1]heptanyliminomethyl)-2-(3-methylpyrrolidin-1-yl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).