1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C43H33F6N12O2+ — CID 123415167

IUPAC1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2cc(C(=O)Nc3ccc(CN4CCCC4)cn3)n3nc(-c4ccccc4C(F)(F)F)ccc32)nc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C43H32F6N12O2/c1-25-20-37(54-41(52-25)55-39(62)33-22-51-36-16-13-31(56-60(33)36)27-8-2-4-10-29(27)42(44,45)46)59-24-34(40(63)53-35-15-12-26(21-50-35)23-58-18-6-7-19-58)61-38(59)17-14-32(57-61)28-9-3-5-11-30(28)43(47,48)49/h2-5,8-17,20-22,24H,6-7,18-19,23H2,1H3,(H-,50,52,53,54,55,62,63)/p+1
InChIKeyPTOJVASGVDSOLV-UHFFFAOYSA-O
MW863.81 g/mol
LogP7.62
Rot. Bonds9

About 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123415167) has the molecular formula C43H33F6N12O2+ and a molecular weight of 863.81 g/mol. Its IUPAC name is 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123415167
Molecular FormulaC43H33F6N12O2+
Molecular Weight863.81 g/mol
Exact Mass863.27
IUPAC Name1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2cc(C(=O)Nc3ccc(CN4CCCC4)cn3)n3nc(-c4ccccc4C(F)(F)F)ccc32)nc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1
InChIInChI=1S/C43H32F6N12O2/c1-25-20-37(54-41(52-25)55-39(62)33-22-51-36-16-13-31(56-60(33)36)27-8-2-4-10-29(27)42(44,45)46)59-24-34(40(63)53-35-15-12-26(21-50-35)23-58-18-6-7-19-58)61-38(59)17-14-32(57-61)28-9-3-5-11-30(28)43(47,48)49/h2-5,8-17,20-22,24H,6-7,18-19,23H2,1H3,(H-,50,52,53,54,55,62,63)/p+1
InChIKeyPTOJVASGVDSOLV-UHFFFAOYSA-O
XLogP7.62
TPSA151.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.81
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
6-[3-(2,2-Difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510927
US10774086, Example 12
CID 134551927
TRK degrader CG416
CID 146410659
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 22293651
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624600
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624822
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 78225888

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123415167) is 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is Cc1cc(-[n+]2cc(C(=O)Nc3ccc(CN4CCCC4)cn3)n3nc(-c4ccccc4C(F)(F)F)ccc32)nc(NC(=O)c2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)n1.
What is the InChIKey of 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is PTOJVASGVDSOLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H32F6N12O2/c1-25-20-37(54-41(52-25)55-39(62)33-22-51-36-16-13-31(56-60(33)36)27-8-2-4-10-29(27)42(44,45)46)59-24-34(40(63)53-35-15-12-26(21-50-35)23-58-18-6-7-19-58)61-38(59)17-14-32(57-61)28-9-3-5-11-30(28)43(47,48)49/h2-5,8-17,20-22,24H,6-7,18-19,23H2,1H3,(H-,50,52,53,54,55,62,63)/p+1.
What are the key properties of 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 863.81 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-N-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).