2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C28H23F2N9O — CID 118538736

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCc1nccn1CCCn1cnc(-c2ccc(F)cc2)c1-c1ccc2nc(NC(=O)c3ccnc(F)c3)cn2n1
InChIInChI=1S/C28H23F2N9O/c1-18-31-11-14-37(18)12-2-13-38-17-33-26(19-3-5-21(29)6-4-19)27(38)22-7-8-25-34-24(16-39(25)36-22)35-28(40)20-9-10-32-23(30)15-20/h3-11,14-17H,2,12-13H2,1H3,(H,35,40)
InChIKeySRILJJYIFAOBJC-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.78
Rot. Bonds8

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538736) has the molecular formula C28H23F2N9O and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
PubChem CID118538736
Molecular FormulaC28H23F2N9O
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESCc1nccn1CCCn1cnc(-c2ccc(F)cc2)c1-c1ccc2nc(NC(=O)c3ccnc(F)c3)cn2n1
InChIInChI=1S/C28H23F2N9O/c1-18-31-11-14-37(18)12-2-13-38-17-33-26(19-3-5-21(29)6-4-19)27(38)22-7-8-25-34-24(16-39(25)36-22)35-28(40)20-9-10-32-23(30)15-20/h3-11,14-17H,2,12-13H2,1H3,(H,35,40)
InChIKeySRILJJYIFAOBJC-UHFFFAOYSA-N
XLogP4.78
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(2-methylimidazol-1-yl)propyl]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-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538736) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]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-[3-(2-methylimidazol-1-yl)propyl]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-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cc1nccn1CCCn1cnc(-c2ccc(F)cc2)c1-c1ccc2nc(NC(=O)c3ccnc(F)c3)cn2n1.
What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is SRILJJYIFAOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9O/c1-18-31-11-14-37(18)12-2-13-38-17-33-26(19-3-5-21(29)6-4-19)27(38)22-7-8-25-34-24(16-39(25)36-22)35-28(40)20-9-10-32-23(30)15-20/h3-11,14-17H,2,12-13H2,1H3,(H,35,40).
What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 539.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).