2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride

C25H24ClF3N6O2 — CID 168988730

About 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride

2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride (PubChem CID 168988730) has the molecular formula C25H24ClF3N6O2 and a molecular weight of 532.95 g/mol. Its IUPAC name is 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride
• PubChem CID: 168988730
• Molecular Formula: C25H24ClF3N6O2
• Molecular Weight: 532.95 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride
• SMILES: CC(C)/N=C(\Cl)c1c(N)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1
• InChI: InChI=1S/C25H24ClF3N6O2/c1-13(2)31-24(26)20-21(30)16(29)12-18(23(20)34-10-3-4-11-34)32-25(37)17-8-9-19(36)35(33-17)22-14(27)6-5-7-15(22)28/h5-9,12-13H,3-4,10-11,30H2,1-2H3,(H,32,37)/b31-24-
• InChIKey: KEDSUUYZSZXPFG-QLTSDVKISA-N
• XLogP: 4.48
• TPSA: 105.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.95
LogP ≤ 5	4.48
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 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride?

The IUPAC name of 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride (CID 168988730) is 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride.

What is the SMILES notation for 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride?

The canonical SMILES for 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride is CC(C)/N=C(\Cl)c1c(N)c(F)cc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CCCC1.

What is the InChIKey of 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride?

The InChIKey is KEDSUUYZSZXPFG-QLTSDVKISA-N. The full InChI is InChI=1S/C25H24ClF3N6O2/c1-13(2)31-24(26)20-21(30)16(29)12-18(23(20)34-10-3-4-11-34)32-25(37)17-8-9-19(36)35(33-17)22-14(27)6-5-7-15(22)28/h5-9,12-13H,3-4,10-11,30H2,1-2H3,(H,32,37)/b31-24-.

What are the key properties of 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride?

2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride has a molecular weight of 532.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride is sourced from PubChem (CID 168988730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).