N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

C45H37F6N12O7+ — CID 123634883

IUPACN-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC1(COc2cc(-[n+]3cc(C(=O)Nc4ccnc(OC(C)(CO)CO)n4)n4nc(-c5ccccc5C(F)(F)F)ccc43)nc(NC(=O)c3cnc4ccc(-c5ccccc5C(F)(F)F)nn34)n2)COC1
InChIInChI=1S/C45H36F6N12O7/c1-42(22-68-23-42)24-69-36-17-35(56-40(57-36)58-38(66)31-18-53-34-13-11-29(59-62(31)34)25-7-3-5-9-27(25)44(46,47)48)61-19-32(39(67)54-33-15-16-52-41(55-33)70-43(2,20-64)21-65)63-37(61)14-12-30(60-63)26-8-4-6-10-28(26)45(49,50)51/h3-19,64-65H,20-24H2,1-2H3,(H-,52,54,55,56,57,58,66,67)/p+1
InChIKeyVLAVLUHGMXYCHE-UHFFFAOYSA-O
MW971.86 g/mol
LogP5.65
Rot. Bonds14

About N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide

N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123634883) has the molecular formula C45H37F6N12O7+ and a molecular weight of 971.86 g/mol. Its IUPAC name is N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123634883
Molecular FormulaC45H37F6N12O7+
Molecular Weight971.86 g/mol
Exact Mass971.28
IUPAC NameN-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC1(COc2cc(-[n+]3cc(C(=O)Nc4ccnc(OC(C)(CO)CO)n4)n4nc(-c5ccccc5C(F)(F)F)ccc43)nc(NC(=O)c3cnc4ccc(-c5ccccc5C(F)(F)F)nn34)n2)COC1
InChIInChI=1S/C45H36F6N12O7/c1-42(22-68-23-42)24-69-36-17-35(56-40(57-36)58-38(66)31-18-53-34-13-11-29(59-62(31)34)25-7-3-5-9-27(25)44(46,47)48)61-19-32(39(67)54-33-15-16-52-41(55-33)70-43(2,20-64)21-65)63-37(61)14-12-30(60-63)26-8-4-6-10-28(26)45(49,50)51/h3-19,64-65H,20-24H2,1-2H3,(H-,52,54,55,56,57,58,66,67)/p+1
InChIKeyVLAVLUHGMXYCHE-UHFFFAOYSA-O
XLogP5.65
TPSA229.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.86
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dihydroxypropoxy)-N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 67259720
N-[4-(2,3-dihydroxypropoxy)pyrimidin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 71525579
N-(6-((1,3-dihydroxypropan-2-yl)oxy)pyridin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515412
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-(4-(2,3-dihydroxypropoxy)pyridin-2-yl)-6-(2-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515568
N-[6-(2,3-dihydroxypropoxy)pyridin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515644
N-[6-[(2S)-2,3-dihydroxypropoxy]pyridin-2-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515895
N-[2-[(2S)-2,3-dihydroxypropoxy]-6-methylpyridin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515906
N-[2-(2,3-dihydroxypropoxy)-6-methylpyridin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89515907
(R)-N-(6-(2,3-dihydroxypropoxy)pyridin-2-yl)-7,8-dimethyl-6-(2-(trifluoromethyl)phenyl) imidazo[1,2-b]pyridazine-3-carboxamide
CID 89526650
N-(6-methoxypyrimidin-4-yl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89526685

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123634883) is N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is CC1(COc2cc(-[n+]3cc(C(=O)Nc4ccnc(OC(C)(CO)CO)n4)n4nc(-c5ccccc5C(F)(F)F)ccc43)nc(NC(=O)c3cnc4ccc(-c5ccccc5C(F)(F)F)nn34)n2)COC1.
What is the InChIKey of N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is VLAVLUHGMXYCHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H36F6N12O7/c1-42(22-68-23-42)24-69-36-17-35(56-40(57-36)58-38(66)31-18-53-34-13-11-29(59-62(31)34)25-7-3-5-9-27(25)44(46,47)48)61-19-32(39(67)54-33-15-16-52-41(55-33)70-43(2,20-64)21-65)63-37(61)14-12-30(60-63)26-8-4-6-10-28(26)45(49,50)51/h3-19,64-65H,20-24H2,1-2H3,(H-,52,54,55,56,57,58,66,67)/p+1.
What are the key properties of N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide?
N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 971.86 g/mol, XLogP of 5.65, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]-1-[6-[(3-methyloxetan-3-yl)methoxy]-2-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123634883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).