7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

C41H30F6N11O3+ — CID 123891714

IUPAC7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnc3c(C)c(C)c(-c4ccccc4C(F)(F)F)nn23)cc(C[n+]2cc(C(=O)Nc3cnccn3)n3nc(-c4ccccc4OC(F)(F)F)ccc32)n1
InChIInChI=1S/C41H29F6N11O3/c1-22-16-25(52-38(59)31-18-50-37-24(3)23(2)36(55-58(31)37)27-8-4-6-10-29(27)40(42,43)44)17-26(51-22)20-56-21-32(39(60)53-34-19-48-14-15-49-34)57-35(56)13-12-30(54-57)28-9-5-7-11-33(28)61-41(45,46)47/h4-19,21H,20H2,1-3H3,(H-,49,51,52,53,59,60)/p+1
InChIKeyIQJGOFTYQAVYQE-UHFFFAOYSA-O
MW838.75 g/mol
LogP7.58
Rot. Bonds9

About 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide

7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123891714) has the molecular formula C41H30F6N11O3+ and a molecular weight of 838.75 g/mol. Its IUPAC name is 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID123891714
Molecular FormulaC41H30F6N11O3+
Molecular Weight838.75 g/mol
Exact Mass838.24
IUPAC Name7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnc3c(C)c(C)c(-c4ccccc4C(F)(F)F)nn23)cc(C[n+]2cc(C(=O)Nc3cnccn3)n3nc(-c4ccccc4OC(F)(F)F)ccc32)n1
InChIInChI=1S/C41H29F6N11O3/c1-22-16-25(52-38(59)31-18-50-37-24(3)23(2)36(55-58(31)37)27-8-4-6-10-29(27)40(42,43)44)17-26(51-22)20-56-21-32(39(60)53-34-19-48-14-15-49-34)57-35(56)13-12-30(54-57)28-9-5-7-11-33(28)61-41(45,46)47/h4-19,21H,20H2,1-3H3,(H-,49,51,52,53,59,60)/p+1
InChIKeyIQJGOFTYQAVYQE-UHFFFAOYSA-O
XLogP7.58
TPSA157.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.75
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

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N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyclohexylethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522351
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-[4-[(methylcarbamoyl)methyl]piperazin-1-yl]-2-oxoethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522369
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-oxo-2-[4-(piperazine-1-carbonyl)piperidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522399

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 123891714) is 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cc(NC(=O)c2cnc3c(C)c(C)c(-c4ccccc4C(F)(F)F)nn23)cc(C[n+]2cc(C(=O)Nc3cnccn3)n3nc(-c4ccccc4OC(F)(F)F)ccc32)n1.
What is the InChIKey of 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is IQJGOFTYQAVYQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H29F6N11O3/c1-22-16-25(52-38(59)31-18-50-37-24(3)23(2)36(55-58(31)37)27-8-4-6-10-29(27)40(42,43)44)17-26(51-22)20-56-21-32(39(60)53-34-19-48-14-15-49-34)57-35(56)13-12-30(54-57)28-9-5-7-11-33(28)61-41(45,46)47/h4-19,21H,20H2,1-3H3,(H-,49,51,52,53,59,60)/p+1.
What are the key properties of 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 838.75 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-N-[2-methyl-6-[[3-(pyrazin-2-ylcarbamoyl)-6-[2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123891714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).