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

C27H32F2N6O2 — CID 168988277

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

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane (PubChem CID 168988277) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane
• PubChem CID: 168988277
• Molecular Formula: C27H32F2N6O2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane
• SMILES: CC.[H]/N=C/c1c(NC(C)C)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
• InChI: InChI=1S/C25H26F2N6O2.C2H6/c1-15(2)29-19-8-9-20(23(16(19)14-28)32-12-3-4-13-32)30-25(35)21-10-11-22(34)33(31-21)24-17(26)6-5-7-18(24)27;1-2/h5-11,14-15,28-29H,3-4,12-13H2,1-2H3,(H,30,35);1-2H3/b28-14+
• InChIKey: KMGDUENIXSGJNB-KVQMOARXSA-N
• XLogP: 5.21
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.21
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-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane (CID 168988277) is 1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane.

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

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

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

The InChIKey is KMGDUENIXSGJNB-KVQMOARXSA-N. The full InChI is InChI=1S/C25H26F2N6O2.C2H6/c1-15(2)29-19-8-9-20(23(16(19)14-28)32-12-3-4-13-32)30-25(35)21-10-11-22(34)33(31-21)24-17(26)6-5-7-18(24)27;1-2/h5-11,14-15,28-29H,3-4,12-13H2,1-2H3,(H,30,35);1-2H3/b28-14+;.

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

1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane has a molecular weight of 510.59 g/mol, XLogP of 5.21, 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-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane is sourced from PubChem (CID 168988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).