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

C35H37F2N9O2 — CID 118547763

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

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118547763) has the molecular formula C35H37F2N9O2 and a molecular weight of 653.74 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118547763
• Molecular Formula: C35H37F2N9O2
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.30
• IUPAC Name: N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(CCN4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C35H37F2N9O2/c36-26-5-3-23(4-6-26)32-33(28-7-8-31-39-30(22-45(31)42-28)40-35(47)25-9-12-38-29(37)21-25)46(34(41-32)24-1-2-24)27-10-13-43(14-11-27)15-16-44-17-19-48-20-18-44/h3-9,12,21-22,24,27H,1-2,10-11,13-20H2,(H,40,47)
• InChIKey: NOTJVLPNMMJUPY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118547763) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

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

The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(CCN4CCOCC4)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is NOTJVLPNMMJUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N9O2/c36-26-5-3-23(4-6-26)32-33(28-7-8-31-39-30(22-45(31)42-28)40-35(47)25-9-12-38-29(37)21-25)46(34(41-32)24-1-2-24)27-10-13-43(14-11-27)15-16-44-17-19-48-20-18-44/h3-9,12,21-22,24,27H,1-2,10-11,13-20H2,(H,40,47).

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

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 653.74 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118547763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).