N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C33H34F2N13O2S+ — CID 123970832

IUPACN-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)c2c[n+](Cc3sc(NC(=O)c4cnc5ccc(N6CCC(F)C6)nn45)nc3C)c3ccc(N4CCC(F)C4)nn23)nc(C)n1
InChIInChI=1S/C33H33F2N13O2S/c1-18-12-26(39-20(3)37-18)40-32(50)24-16-46(30-7-6-29(43-48(24)30)45-11-9-22(35)15-45)17-25-19(2)38-33(51-25)41-31(49)23-13-36-27-4-5-28(42-47(23)27)44-10-8-21(34)14-44/h4-7,12-13,16,21-22H,8-11,14-15,17H2,1-3H3,(H-,37,38,39,40,41,49,50)/p+1
InChIKeyLAQJCYSDFHXFBV-UHFFFAOYSA-O
MW714.79 g/mol
LogP3.49
Rot. Bonds8

About N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123970832) has the molecular formula C33H34F2N13O2S+ and a molecular weight of 714.79 g/mol. Its IUPAC name is N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123970832
Molecular FormulaC33H34F2N13O2S+
Molecular Weight714.79 g/mol
Exact Mass714.26
IUPAC NameN-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(NC(=O)c2c[n+](Cc3sc(NC(=O)c4cnc5ccc(N6CCC(F)C6)nn45)nc3C)c3ccc(N4CCC(F)C4)nn23)nc(C)n1
InChIInChI=1S/C33H33F2N13O2S/c1-18-12-26(39-20(3)37-18)40-32(50)24-16-46(30-7-6-29(43-48(24)30)45-11-9-22(35)15-45)17-25-19(2)38-33(51-25)41-31(49)23-13-36-27-4-5-28(42-47(23)27)44-10-8-21(34)14-44/h4-7,12-13,16,21-22H,8-11,14-15,17H2,1-3H3,(H-,37,38,39,40,41,49,50)/p+1
InChIKeyLAQJCYSDFHXFBV-UHFFFAOYSA-O
XLogP3.49
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[2-(trifluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 71526134
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89527046
N-[5-(dimethylamino)pyridazin-3-yl]-6-[(3S)-3-fluoropyrrolidin-1-yl]-1-[[[2-[[6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-methylamino]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 145564816
N-(1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl)-4-methyl-2-(1H-pyrrol-1-yl)thiazole-5-carboxamide
CID 119104870
N-[5-(dimethylamino)pyridazin-3-yl]-1-[[methyl-[2-[(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carbonyl)amino]pyrimidin-4-yl]amino]methyl]-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123696817
N-(2,6-dimethylpyrimidin-4-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carboxamide;N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carboxamide;ethane
CID 145564812
4-methyl-2-pyrrol-1-yl-N-[(3R)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 129530150
4-methyl-2-pyrrol-1-yl-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 129530153
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-pyrrolidin-1-ylimidazo[1,2-b]pyridazine-3-carboxamide
CID 145564813

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123970832) is N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is Cc1cc(NC(=O)c2c[n+](Cc3sc(NC(=O)c4cnc5ccc(N6CCC(F)C6)nn45)nc3C)c3ccc(N4CCC(F)C4)nn23)nc(C)n1.
What is the InChIKey of N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is LAQJCYSDFHXFBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33F2N13O2S/c1-18-12-26(39-20(3)37-18)40-32(50)24-16-46(30-7-6-29(43-48(24)30)45-11-9-22(35)15-45)17-25-19(2)38-33(51-25)41-31(49)23-13-36-27-4-5-28(42-47(23)27)44-10-8-21(34)14-44/h4-7,12-13,16,21-22H,8-11,14-15,17H2,1-3H3,(H-,37,38,39,40,41,49,50)/p+1.
What are the key properties of N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 714.79 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpyrimidin-4-yl)-6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-1,3-thiazol-5-yl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123970832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).