2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

C33H28F2N8O3 — CID 148760243

IUPAC2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
SMILESCc1noc(C)c1C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C33H28F2N8O3/c1-19-30(20(2)46-40-19)33(45)41-13-10-25(11-14-41)42-18-37-31(21-3-5-23(34)6-4-21)32(42)26-7-8-29-38-24(17-43(29)39-26)16-27(44)22-9-12-36-28(35)15-22/h3-9,12,15,17-18,25H,10-11,13-14,16H2,1-2H3
InChIKeyOGKIFEZJKGMOBM-UHFFFAOYSA-N
MW622.64 g/mol
LogP5.44
Rot. Bonds7

About 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone

2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (PubChem CID 148760243) has the molecular formula C33H28F2N8O3 and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
PubChem CID148760243
Molecular FormulaC33H28F2N8O3
Molecular Weight622.64 g/mol
Exact Mass622.23
IUPAC Name2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
SMILESCc1noc(C)c1C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C33H28F2N8O3/c1-19-30(20(2)46-40-19)33(45)41-13-10-25(11-14-41)42-18-37-31(21-3-5-23(34)6-4-21)32(42)26-7-8-29-38-24(17-43(29)39-26)16-27(44)22-9-12-36-28(35)15-22/h3-9,12,15,17-18,25H,10-11,13-14,16H2,1-2H3
InChIKeyOGKIFEZJKGMOBM-UHFFFAOYSA-N
XLogP5.44
TPSA124.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[(1~{r})-1-[8-Fluoranyl-6-(3-Methyl-1,2-Oxazol-5-Yl)-[1,2,4]triazolo[4,3-A]pyridin-3-Yl]ethyl]-1,6-Naphthyridin-5-One
CID 44180127
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methyl-1H-imidazol-2-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazol[1,2-b]pyridazin-2-yl)isonicotinamide
CID 76282324
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684453
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684455
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684550
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684551
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 76684742
N-(6-(2-cyclopropyl-4-(4-fluorophenyl)-1-(1-(isoxazol-3-ylmethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 90241166
2-amino-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241323
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(1,2-oxazole-3-carbonyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241336
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241346
2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(isoxazole-3-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90246107

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The IUPAC name of 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone (CID 148760243) is 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The canonical SMILES for 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is Cc1noc(C)c1C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(CC(=O)c4ccnc(F)c4)cn3n2)CC1.
What is the InChIKey of 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
The InChIKey is OGKIFEZJKGMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N8O3/c1-19-30(20(2)46-40-19)33(45)41-13-10-25(11-14-41)42-18-37-31(21-3-5-23(34)6-4-21)32(42)26-7-8-29-38-24(17-43(29)39-26)16-27(44)22-9-12-36-28(35)15-22/h3-9,12,15,17-18,25H,10-11,13-14,16H2,1-2H3.
What are the key properties of 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone?
2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone has a molecular weight of 622.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 148760243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).