8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C39H35F4N13O5 — CID 123190825

About 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123190825) has the molecular formula C39H35F4N13O5 and a molecular weight of 841.79 g/mol. Its IUPAC name is 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 123190825
• Molecular Formula: C39H35F4N13O5
• Molecular Weight: 841.79 g/mol
• Exact Mass: 841.28
• IUPAC Name: 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)nc3c(OCC(O)CO)cc(-c4ccccc4C(F)(F)F)nn23)nc(Cc2cc(N3CCC(F)C3)nn3c(C(=O)Nc4ccncn4)cnc23)n1
• InChI: InChI=1S/C39H35F4N13O5/c1-20-11-31(51-38(60)34-21(2)48-36-29(61-18-24(58)17-57)14-27(52-56(34)36)25-5-3-4-6-26(25)39(41,42)43)49-32(47-20)12-22-13-33(54-10-8-23(40)16-54)53-55-28(15-45-35(22)55)37(59)50-30-7-9-44-19-46-30/h3-7,9,11,13-15,19,23-24,57-58H,8,10,12,16-18H2,1-2H3,(H,44,46,50,59)(H,47,49,51,60)
• InChIKey: NFWCOLYAVUABLK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 223.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.79
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 123190825) is 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cc(NC(=O)c2c(C)nc3c(OCC(O)CO)cc(-c4ccccc4C(F)(F)F)nn23)nc(Cc2cc(N3CCC(F)C3)nn3c(C(=O)Nc4ccncn4)cnc23)n1.

What is the InChIKey of 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is NFWCOLYAVUABLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F4N13O5/c1-20-11-31(51-38(60)34-21(2)48-36-29(61-18-24(58)17-57)14-27(52-56(34)36)25-5-3-4-6-26(25)39(41,42)43)49-32(47-20)12-22-13-33(54-10-8-23(40)16-54)53-55-28(15-45-35(22)55)37(59)50-30-7-9-44-19-46-30/h3-7,9,11,13-15,19,23-24,57-58H,8,10,12,16-18H2,1-2H3,(H,44,46,50,59)(H,47,49,51,60).

What are the key properties of 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?

8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 841.79 g/mol, XLogP of 4.03, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dihydroxypropoxy)-N-[2-[[6-(3-fluoropyrrolidin-1-yl)-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-8-yl]methyl]-6-methylpyrimidin-4-yl]-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123190825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).