1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C43H37F3N11O6+ — CID 123607613

About 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 123607613) has the molecular formula C43H37F3N11O6+ and a molecular weight of 860.83 g/mol. Its IUPAC name is 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 123607613
• Molecular Formula: C43H37F3N11O6+
• Molecular Weight: 860.83 g/mol
• Exact Mass: 860.29
• IUPAC Name: 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: COc1nccc(NC(=O)c2c(C)n(Cc3cc(C)nc(NC(=O)c4cnc5ccc(-c6ccccc6OCC(O)CO)nn45)c3)[n+]3ccc(-c4ccccc4C(F)(F)F)nc23)n1
• InChI: InChI=1S/C43H36F3N11O6/c1-24-18-26(19-36(49-24)52-40(60)33-20-48-37-13-12-32(54-57(33)37)29-9-5-7-11-34(29)63-23-27(59)22-58)21-56-25(2)38(41(61)51-35-14-16-47-42(53-35)62-3)39-50-31(15-17-55(39)56)28-8-4-6-10-30(28)43(44,45)46/h4-20,27,58-59H,21-23H2,1-3H3,(H-,47,49,51,52,53,60,61)/p+1
• InChIKey: RZTVDKPVJLLQKL-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 207.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.83
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 123607613) is 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is COc1nccc(NC(=O)c2c(C)n(Cc3cc(C)nc(NC(=O)c4cnc5ccc(-c6ccccc6OCC(O)CO)nn45)c3)[n+]3ccc(-c4ccccc4C(F)(F)F)nc23)n1.

What is the InChIKey of 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is RZTVDKPVJLLQKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H36F3N11O6/c1-24-18-26(19-36(49-24)52-40(60)33-20-48-37-13-12-32(54-57(33)37)29-9-5-7-11-34(29)63-23-27(59)22-58)21-56-25(2)38(41(61)51-35-14-16-47-42(53-35)62-3)39-50-31(15-17-55(39)56)28-8-4-6-10-30(28)43(44,45)46/h4-20,27,58-59H,21-23H2,1-3H3,(H-,47,49,51,52,53,60,61)/p+1.

What are the key properties of 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 860.83 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[6-[2-(2,3-dihydroxypropoxy)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]-N-(2-methoxypyrimidin-4-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 123607613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).