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

C46H42F3N12O7+ — CID 123959378

IUPACN-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(OC2CCOC([n+]3c(C)c(C(=O)Nc4ccncn4)n4nc(-c5cccc(OCC(O)CO)c5)ccc43)C2)n1
InChIInChI=1S/C46H41F3N12O7/c1-25-19-35(32-9-4-5-10-33(32)46(47,48)49)58-61-40(26(2)53-42(25)61)43(64)55-37-14-17-51-45(56-37)68-31-15-18-66-39(21-31)59-27(3)41(44(65)54-36-13-16-50-24-52-36)60-38(59)12-11-34(57-60)28-7-6-8-30(20-28)67-23-29(63)22-62/h4-14,16-17,19-20,24,29,31,39,62-63H,15,18,21-23H2,1-3H3,(H-,50,51,52,54,55,56,64,65)/p+1
InChIKeyJUBVOTPWWMIDJI-UHFFFAOYSA-O
MW931.91 g/mol
LogP5.52
Rot. Bonds13

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

N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 123959378) has the molecular formula C46H42F3N12O7+ and a molecular weight of 931.91 g/mol. Its IUPAC name is N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID123959378
Molecular FormulaC46H42F3N12O7+
Molecular Weight931.91 g/mol
Exact Mass931.32
IUPAC NameN-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(OC2CCOC([n+]3c(C)c(C(=O)Nc4ccncn4)n4nc(-c5cccc(OCC(O)CO)c5)ccc43)C2)n1
InChIInChI=1S/C46H41F3N12O7/c1-25-19-35(32-9-4-5-10-33(32)46(47,48)49)58-61-40(26(2)53-42(25)61)43(64)55-37-14-17-51-45(56-37)68-31-15-18-66-39(21-31)59-27(3)41(44(65)54-36-13-16-50-24-52-36)60-38(59)12-11-34(57-60)28-7-6-8-30(20-28)67-23-29(63)22-62/h4-14,16-17,19-20,24,29,31,39,62-63H,15,18,21-23H2,1-3H3,(H-,50,51,52,54,55,56,64,65)/p+1
InChIKeyJUBVOTPWWMIDJI-UHFFFAOYSA-O
XLogP5.52
TPSA229.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.91
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

4-N-ethyl-5-N-[2-[3-(2-hydroxyethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414854
6-[(2S)-2-hydroxypropoxy]-N-[6-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]imidazo[1,2-b]pyridazine-2-carboxamide
CID 53472156
N-tert-butyl-2-(5-(difluoromethoxy)-1-(3-hydroxybutyl)-1H-indazol-3-yl)-5-trityl-5H-pyrrolo[3,2-b]pyrazine-7-carboxamide
CID 71280582
6-(2,3-dihydroxypropoxy)-N-[2-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-2-carboxamide
CID 71525568
5-[[2-[3-(2-Fluoroethoxy)phenyl]imidazo[1,2-c]pyrimidin-7-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 87382774
N-(6-((1,3-dihydroxypropan-2-yl)oxy)pyridin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515412
6-(2,3-dihydroxypropoxy)-N-(7,8-dimethyl-6-(2-(trifluoromethyl)phenyl) imidazo[1,2-b]pyridazin-3-yl)picolinamide
CID 89515449
N-(2-(2,3-dihydroxypropoxy)pyridin-4-yl)-6-(2-(trifluoromethyl)phenyl) imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515470
N-(4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515513
N-(6-((2-phenyl-1,3-dioxan-5-yl)oxy)pyridin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515638
N-[6-(2,3-dihydroxypropoxy)pyridin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515644
N-(6-((2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)pyridin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515814

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 123959378) is N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1nc2c(C)cc(-c3ccccc3C(F)(F)F)nn2c1C(=O)Nc1ccnc(OC2CCOC([n+]3c(C)c(C(=O)Nc4ccncn4)n4nc(-c5cccc(OCC(O)CO)c5)ccc43)C2)n1.
What is the InChIKey of N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JUBVOTPWWMIDJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H41F3N12O7/c1-25-19-35(32-9-4-5-10-33(32)46(47,48)49)58-61-40(26(2)53-42(25)61)43(64)55-37-14-17-51-45(56-37)68-31-15-18-66-39(21-31)59-27(3)41(44(65)54-36-13-16-50-24-52-36)60-38(59)12-11-34(57-60)28-7-6-8-30(20-28)67-23-29(63)22-62/h4-14,16-17,19-20,24,29,31,39,62-63H,15,18,21-23H2,1-3H3,(H-,50,51,52,54,55,56,64,65)/p+1.
What are the key properties of N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 931.91 g/mol, XLogP of 5.52, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[3-(2,3-dihydroxypropoxy)phenyl]-2-methyl-3-(pyrimidin-4-ylcarbamoyl)imidazo[1,2-b]pyridazin-1-ium-1-yl]oxan-4-yl]oxypyrimidin-4-yl]-2,8-dimethyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 123959378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).