(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone

C39H34F6N8O3 — CID 137456606

IUPAC(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc2nc(C(=O)N3CCC(c4ccc(-c5ccnn6cc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)nc56)cc4C(F)(F)F)CC3)cn2n1
InChIInChI=1S/C39H34F6N8O3/c1-56-34-9-8-33-47-31(21-52(33)49-34)36(54)50-18-13-24(14-19-50)27-7-6-25(20-30(27)39(43,44)45)28-10-15-46-53-22-32(48-35(28)53)37(55)51-16-11-23(12-17-51)26-4-2-3-5-29(26)38(40,41)42/h2-10,15,20-24H,11-14,16-19H2,1H3
InChIKeyQJUSIJJGCWFEIK-UHFFFAOYSA-N
MW776.74 g/mol
LogP7.52
Rot. Bonds6

About (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone

(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone (PubChem CID 137456606) has the molecular formula C39H34F6N8O3 and a molecular weight of 776.74 g/mol. Its IUPAC name is (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone
PubChem CID137456606
Molecular FormulaC39H34F6N8O3
Molecular Weight776.74 g/mol
Exact Mass776.27
IUPAC Name(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc2nc(C(=O)N3CCC(c4ccc(-c5ccnn6cc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)nc56)cc4C(F)(F)F)CC3)cn2n1
InChIInChI=1S/C39H34F6N8O3/c1-56-34-9-8-33-47-31(21-52(33)49-34)36(54)50-18-13-24(14-19-50)27-7-6-25(20-30(27)39(43,44)45)28-10-15-46-53-22-32(48-35(28)53)37(55)51-16-11-23(12-17-51)26-4-2-3-5-29(26)38(40,41)42/h2-10,15,20-24H,11-14,16-19H2,1H3
InChIKeyQJUSIJJGCWFEIK-UHFFFAOYSA-N
XLogP7.52
TPSA110.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone (CID 137456606) is (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone is COc1ccc2nc(C(=O)N3CCC(c4ccc(-c5ccnn6cc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)nc56)cc4C(F)(F)F)CC3)cn2n1.
What is the InChIKey of (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone?
The InChIKey is QJUSIJJGCWFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6N8O3/c1-56-34-9-8-33-47-31(21-52(33)49-34)36(54)50-18-13-24(14-19-50)27-7-6-25(20-30(27)39(43,44)45)28-10-15-46-53-22-32(48-35(28)53)37(55)51-16-11-23(12-17-51)26-4-2-3-5-29(26)38(40,41)42/h2-10,15,20-24H,11-14,16-19H2,1H3.
What are the key properties of (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone?
(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone has a molecular weight of 776.74 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]imidazo[1,2-b]pyridazin-8-yl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 137456606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).