2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone

C31H27FN8O2 — CID 158893528

IUPAC2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone
SMILESO=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4ccon4)CC3)ccc2n1)c1ccncc1
InChIInChI=1S/C31H27FN8O2/c32-23-3-1-22(2-4-23)30-31(39(20-34-30)26-9-14-38(15-10-26)18-24-11-16-42-37-24)27-5-6-29-35-25(19-40(29)36-27)17-28(41)21-7-12-33-13-8-21/h1-8,11-13,16,19-20,26H,9-10,14-15,17-18H2
InChIKeyJENSLBHGTHCQEP-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.04
Rot. Bonds8

About 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone

2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone (PubChem CID 158893528) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone
PubChem CID158893528
Molecular FormulaC31H27FN8O2
Molecular Weight562.61 g/mol
Exact Mass562.22
IUPAC Name2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone
SMILESO=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4ccon4)CC3)ccc2n1)c1ccncc1
InChIInChI=1S/C31H27FN8O2/c32-23-3-1-22(2-4-23)30-31(39(20-34-30)26-9-14-38(15-10-26)18-24-11-16-42-37-24)27-5-6-29-35-25(19-40(29)36-27)17-28(41)21-7-12-33-13-8-21/h1-8,11-13,16,19-20,26H,9-10,14-15,17-18H2
InChIKeyJENSLBHGTHCQEP-UHFFFAOYSA-N
XLogP5.04
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone with MolForge

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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
3,5-Dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]isoxazole
CID 3011485
N-(6-(4-(4-fluorophenyl)-1-(1-(isoxazole-3-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 76282085
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone?
The IUPAC name of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone (CID 158893528) is 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone.
What is the SMILES notation for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone?
The canonical SMILES for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone is O=C(Cc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(Cc4ccon4)CC3)ccc2n1)c1ccncc1.
What is the InChIKey of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone?
The InChIKey is JENSLBHGTHCQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c32-23-3-1-22(2-4-23)30-31(39(20-34-30)26-9-14-38(15-10-26)18-24-11-16-42-37-24)27-5-6-29-35-25(19-40(29)36-27)17-28(41)21-7-12-33-13-8-21/h1-8,11-13,16,19-20,26H,9-10,14-15,17-18H2.
What are the key properties of 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone?
2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone has a molecular weight of 562.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-pyridin-4-ylethanone is sourced from PubChem (CID 158893528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).