1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

C26H28F2N6O2 — CID 168989081

About 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 168989081) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 168989081
• Molecular Formula: C26H28F2N6O2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
• SMILES: [H]/N=C/c1c(NC(C)C)c(C)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
• InChI: InChI=1S/C26H28F2N6O2/c1-15(2)30-23-16(3)13-21(24(17(23)14-29)33-11-4-5-12-33)31-26(36)20-9-10-22(35)34(32-20)25-18(27)7-6-8-19(25)28/h6-10,13-15,29-30H,4-5,11-12H2,1-3H3,(H,31,36)/b29-14+
• InChIKey: BAUOOYCGSAVTIH-IPPBACCNSA-N
• XLogP: 4.49
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide (CID 168989081) is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is [H]/N=C/c1c(NC(C)C)c(C)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

The InChIKey is BAUOOYCGSAVTIH-IPPBACCNSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-15(2)30-23-16(3)13-21(24(17(23)14-29)33-11-4-5-12-33)31-26(36)20-9-10-22(35)34(32-20)25-18(27)7-6-8-19(25)28/h6-10,13-15,29-30H,4-5,11-12H2,1-3H3,(H,31,36)/b29-14+.

What are the key properties of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide?

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-5-methyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168989081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).