2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide

C28H26F2N8O2 — CID 118538726

IUPAC2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESC1CN(CCC1N2C=NC(=C2C3=NN4C=C(N=C4C=C3)NC(=O)C5=CC(=NC=C5)F)C6=CC=C(C=C6)F)CCO
InChIInChI=1S/C28H26F2N8O2/c29-20-3-1-18(2-4-20)26-27(37(17-32-26)21-8-11-36(12-9-21)13-14-39)22-5-6-25-33-24(16-38(25)35-22)34-28(40)19-7-10-31-23(30)15-19/h1-7,10,15-17,21,39H,8-9,11-14H2,(H,34,40)
InChIKeyVATXILMJEIQTNO-UHFFFAOYSA-N
MW544.60 g/mol
LogP2.20
Rot. Bonds7

About 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide

2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide (PubChem CID 118538726) has the molecular formula C28H26F2N8O2 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
PubChem CID118538726
Molecular FormulaC28H26F2N8O2
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Name2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
SMILESC1CN(CCC1N2C=NC(=C2C3=NN4C=C(N=C4C=C3)NC(=O)C5=CC(=NC=C5)F)C6=CC=C(C=C6)F)CCO
InChIInChI=1S/C28H26F2N8O2/c29-20-3-1-18(2-4-20)26-27(37(17-32-26)21-8-11-36(12-9-21)13-14-39)22-5-6-25-33-24(16-38(25)35-22)34-28(40)19-7-10-31-23(30)15-19/h1-7,10,15-17,21,39H,8-9,11-14H2,(H,34,40)
InChIKeyVATXILMJEIQTNO-UHFFFAOYSA-N
XLogP2.20
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity843

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide with MolForge

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Related Compounds

Tizaterkib
CID 129116690
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
GSK-3|A inhibitor 13
CID 134551592
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
US10399985, Example 31
CID 118278223
Jqez5
CID 121322599
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
(3R)-3-(methoxymethyl)-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604308
US10774086, Example 7
CID 134551551
US10774086, Example 17
CID 134551553
US10774086, Example 2
CID 134551579

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide?
The IUPAC name of 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide (CID 118538726) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyethyl)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-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide?
The canonical SMILES for 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide is C1CN(CCC1N2C=NC(=C2C3=NN4C=C(N=C4C=C3)NC(=O)C5=CC(=NC=C5)F)C6=CC=C(C=C6)F)CCO.
What is the InChIKey of 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide?
The InChIKey is VATXILMJEIQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2/c29-20-3-1-18(2-4-20)26-27(37(17-32-26)21-8-11-36(12-9-21)13-14-39)22-5-6-25-33-24(16-38(25)35-22)34-28(40)19-7-10-31-23(30)15-19/h1-7,10,15-17,21,39H,8-9,11-14H2,(H,34,40).
What are the key properties of 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide?
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide has a molecular weight of 544.60 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(2-hydroxyethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide is sourced from PubChem (CID 118538726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).