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

C31H26F4N8O3 — CID 118538685

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

(2,2-difluorocyclopropyl)methyl 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 118538685) has the molecular formula C31H26F4N8O3 and a molecular weight of 634.59 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl)methyl 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: (2,2-difluorocyclopropyl)methyl 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: 118538685
• Molecular Formula: C31H26F4N8O3
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.21
• IUPAC Name: (2,2-difluorocyclopropyl)methyl 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(F)F)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C31H26F4N8O3/c32-21-3-1-18(2-4-21)27-28(42(17-37-27)22-8-11-41(12-9-22)30(45)46-16-20-14-31(20,34)35)23-5-6-26-38-25(15-43(26)40-23)39-29(44)19-7-10-36-24(33)13-19/h1-7,10,13,15,17,20,22H,8-9,11-12,14,16H2,(H,39,44)
• InChIKey: TUTUPYJVXGGBMZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	5.61
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 (2,2-difluorocyclopropyl)methyl 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 (2,2-difluorocyclopropyl)methyl 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 118538685) is (2,2-difluorocyclopropyl)methyl 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 (2,2-difluorocyclopropyl)methyl 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 (2,2-difluorocyclopropyl)methyl 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(F)F)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of (2,2-difluorocyclopropyl)methyl 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 TUTUPYJVXGGBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N8O3/c32-21-3-1-18(2-4-21)27-28(42(17-37-27)22-8-11-41(12-9-22)30(45)46-16-20-14-31(20,34)35)23-5-6-26-38-25(15-43(26)40-23)39-29(44)19-7-10-36-24(33)13-19/h1-7,10,13,15,17,20,22H,8-9,11-12,14,16H2,(H,39,44).

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

(2,2-difluorocyclopropyl)methyl 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 634.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluorocyclopropyl)methyl 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 118538685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).