N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C59H38F9N15O4+2 — CID 123473923

IUPACN-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCOc1cccc(NC(=O)c2c[n+](-c3cc(NC(=O)c4c[n+](-c5cc(C)nc(NC(=O)c6cnc7ccc(-c8ccccc8C(F)(F)F)nn67)c5)c5ccc(-c6ccccc6C(F)(F)F)nn45)ccn3)c3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C59H36F9N15O4/c1-32-26-34(28-48(71-32)75-54(84)44-29-70-49-21-18-41(76-81(44)49)35-10-3-6-13-38(35)57(60,61)62)79-30-45(82-52(79)22-19-42(77-82)36-11-4-7-14-39(36)58(63,64)65)55(85)72-33-24-25-69-50(27-33)80-31-46(56(86)74-47-16-9-17-51(73-47)87-2)83-53(80)23-20-43(78-83)37-12-5-8-15-40(37)59(66,67)68/h3-31H,1-2H3,(H-2,69,71,72,73,74,75,84,85,86)/p+2
InChIKeySFSMUFJNCTVDMI-UHFFFAOYSA-P
MW1192.04 g/mol
LogP10.89
Rot. Bonds12

About N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123473923) has the molecular formula C59H38F9N15O4+2 and a molecular weight of 1192.04 g/mol. Its IUPAC name is N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123473923
Molecular FormulaC59H38F9N15O4+2
Molecular Weight1192.04 g/mol
Exact Mass1191.31
IUPAC NameN-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCOc1cccc(NC(=O)c2c[n+](-c3cc(NC(=O)c4c[n+](-c5cc(C)nc(NC(=O)c6cnc7ccc(-c8ccccc8C(F)(F)F)nn67)c5)c5ccc(-c6ccccc6C(F)(F)F)nn45)ccn3)c3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C59H36F9N15O4/c1-32-26-34(28-48(71-32)75-54(84)44-29-70-49-21-18-41(76-81(44)49)35-10-3-6-13-38(35)57(60,61)62)79-30-45(82-52(79)22-19-42(77-82)36-11-4-7-14-39(36)58(63,64)65)55(85)72-33-24-25-69-50(27-33)80-31-46(56(86)74-47-16-9-17-51(73-47)87-2)83-53(80)23-20-43(78-83)37-12-5-8-15-40(37)59(66,67)68/h3-31H,1-2H3,(H-2,69,71,72,73,74,75,84,85,86)/p+2
InChIKeySFSMUFJNCTVDMI-UHFFFAOYSA-P
XLogP10.89
TPSA207.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.04
LogP ≤ 510.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperazin-1-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxypyridine-4-carboxamide
CID 90248112
3-[4-(difluoromethoxy)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine-5-carboxamide
CID 76311363
N-[3-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556630
N-[3-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-3-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328384
US11618753, Example 1772
CID 139348700
7-(difluoromethyl)-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-(1,2-dimethylimidazol-4-yl)-5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869801
6-((trans)-4-aminocyclohexylamino)-N-(3-fluoropyridin-4-yl)-8-((4-methoxybenzyl)(pyridin-2-yl)amino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624775
6-((trans)-4-aminocyclohexylamino)-N-(2-fluoropyridin-4-yl)-8-((4-methoxybenzyl)(pyridin-2-yl)amino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 59624862
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CID 70497311

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123473923) is N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is COc1cccc(NC(=O)c2c[n+](-c3cc(NC(=O)c4c[n+](-c5cc(C)nc(NC(=O)c6cnc7ccc(-c8ccccc8C(F)(F)F)nn67)c5)c5ccc(-c6ccccc6C(F)(F)F)nn45)ccn3)c3ccc(-c4ccccc4C(F)(F)F)nn23)n1.
What is the InChIKey of N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is SFSMUFJNCTVDMI-UHFFFAOYSA-P. The full InChI is InChI=1S/C59H36F9N15O4/c1-32-26-34(28-48(71-32)75-54(84)44-29-70-49-21-18-41(76-81(44)49)35-10-3-6-13-38(35)57(60,61)62)79-30-45(82-52(79)22-19-42(77-82)36-11-4-7-14-39(36)58(63,64)65)55(85)72-33-24-25-69-50(27-33)80-31-46(56(86)74-47-16-9-17-51(73-47)87-2)83-53(80)23-20-43(78-83)37-12-5-8-15-40(37)59(66,67)68/h3-31H,1-2H3,(H-2,69,71,72,73,74,75,84,85,86)/p+2.
What are the key properties of N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 1192.04 g/mol, XLogP of 10.89, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123473923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).