cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate

C31H28F2N8O3 — CID 90246255

About cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate

cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 90246255) has the molecular formula C31H28F2N8O3 and a molecular weight of 598.61 g/mol. Its IUPAC name is cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 90246255
• Molecular Formula: C31H28F2N8O3
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.23
• IUPAC Name: cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OCC4CC4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C31H28F2N8O3/c32-22-5-3-20(4-6-22)28-29(40(18-35-28)23-10-13-39(14-11-23)31(43)44-17-19-1-2-19)24-7-8-27-36-26(16-41(27)38-24)37-30(42)21-9-12-34-25(33)15-21/h3-9,12,15-16,18-19,23H,1-2,10-11,13-14,17H2,(H,37,42)
• InChIKey: ZQYYVTNYNMGDJV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 90246255) is cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OCC4CC4)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ZQYYVTNYNMGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N8O3/c32-22-5-3-20(4-6-22)28-29(40(18-35-28)23-10-13-39(14-11-23)31(43)44-17-19-1-2-19)24-7-8-27-36-26(16-41(27)38-24)37-30(42)21-9-12-34-25(33)15-21/h3-9,12,15-16,18-19,23H,1-2,10-11,13-14,17H2,(H,37,42).

What are the key properties of cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 598.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90246255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).