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

C28H20F2N8O — CID 118538629

IUPACN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(F)nc5)c4)cn3n2)n1C
InChIInChI=1S/C28H20F2N8O/c1-16-33-26(17-3-6-21(29)7-4-17)27(37(16)2)22-8-10-25-34-24(15-38(25)36-22)35-28(39)20-11-19(12-31-13-20)18-5-9-23(30)32-14-18/h3-15H,1-2H3,(H,35,39)
InChIKeyLDFIXRLNUNHKFT-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.09
Rot. Bonds5

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

N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118538629) has the molecular formula C28H20F2N8O and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
PubChem CID118538629
Molecular FormulaC28H20F2N8O
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC NameN-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(F)nc5)c4)cn3n2)n1C
InChIInChI=1S/C28H20F2N8O/c1-16-33-26(17-3-6-21(29)7-4-17)27(37(16)2)22-8-10-25-34-24(15-38(25)36-22)35-28(39)20-11-19(12-31-13-20)18-5-9-23(30)32-14-18/h3-15H,1-2H3,(H,35,39)
InChIKeyLDFIXRLNUNHKFT-UHFFFAOYSA-N
XLogP5.09
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118538629) is N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4cncc(-c5ccc(F)nc5)c4)cn3n2)n1C.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is LDFIXRLNUNHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N8O/c1-16-33-26(17-3-6-21(29)7-4-17)27(37(16)2)22-8-10-25-34-24(15-38(25)36-22)35-28(39)20-11-19(12-31-13-20)18-5-9-23(30)32-14-18/h3-15H,1-2H3,(H,35,39).
What are the key properties of N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide?
N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-5-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).