N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C34H25F2N9O2 — CID 118538931

About N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538931) has the molecular formula C34H25F2N9O2 and a molecular weight of 629.63 g/mol. Its IUPAC name is N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118538931
• Molecular Formula: C34H25F2N9O2
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: N#Cc1ccc(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)cc1
• InChI: InChI=1S/C34H25F2N9O2/c35-25-7-5-22(6-8-25)31-32(27-9-10-30-40-29(19-45(30)42-27)41-33(46)24-11-14-38-28(36)17-24)44(20-39-31)26-12-15-43(16-13-26)34(47)23-3-1-21(18-37)2-4-23/h1-11,14,17,19-20,26H,12-13,15-16H2,(H,41,46)
• InChIKey: MCUDBIVZGCMXGQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 134.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	5.53
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 N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538931) is N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is N#Cc1ccc(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)cc1.

What is the InChIKey of N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is MCUDBIVZGCMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N9O2/c35-25-7-5-22(6-8-25)31-32(27-9-10-30-40-29(19-45(30)42-27)41-33(46)24-11-14-38-28(36)17-24)44(20-39-31)26-12-15-43(16-13-26)34(47)23-3-1-21(18-37)2-4-23/h1-11,14,17,19-20,26H,12-13,15-16H2,(H,41,46).

What are the key properties of N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 629.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).