2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C31H25F2N9O3 — CID 118538877

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)no1
InChIInChI=1S/C31H25F2N9O3/c1-18-14-24(39-45-18)31(44)40-12-9-22(10-13-40)41-17-35-28(19-2-4-21(32)5-3-19)29(41)23-6-7-27-36-26(16-42(27)38-23)37-30(43)20-8-11-34-25(33)15-20/h2-8,11,14-17,22H,9-10,12-13H2,1H3,(H,37,43)
InChIKeyQXGSMIZILRILBB-UHFFFAOYSA-N
MW609.60 g/mol
LogP4.96
Rot. Bonds6

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538877) has the molecular formula C31H25F2N9O3 and a molecular weight of 609.60 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538877
Molecular FormulaC31H25F2N9O3
Molecular Weight609.60 g/mol
Exact Mass609.20
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)no1
InChIInChI=1S/C31H25F2N9O3/c1-18-14-24(39-45-18)31(44)40-12-9-22(10-13-40)41-17-35-28(19-2-4-21(32)5-3-19)29(41)23-6-7-27-36-26(16-42(27)38-23)37-30(43)20-8-11-34-25(33)15-20/h2-8,11,14-17,22H,9-10,12-13H2,1H3,(H,37,43)
InChIKeyQXGSMIZILRILBB-UHFFFAOYSA-N
XLogP4.96
TPSA136.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538877) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cc1cc(C(=O)N2CCC(n3cnc(-c4ccc(F)cc4)c3-c3ccc4nc(NC(=O)c5ccnc(F)c5)cn4n3)CC2)no1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is QXGSMIZILRILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N9O3/c1-18-14-24(39-45-18)31(44)40-12-9-22(10-13-40)41-17-35-28(19-2-4-21(32)5-3-19)29(41)23-6-7-27-36-26(16-42(27)38-23)37-30(43)20-8-11-34-25(33)15-20/h2-8,11,14-17,22H,9-10,12-13H2,1H3,(H,37,43).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 609.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).