5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium

C45H29F13N7O+ — CID 91236120

IUPAC5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
SMILESCOc1ccc(-c2cnc(C[N+]3(C(C)c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)CC4=NC(c5cccc(F)c5F)(c5cccc(F)c5F)N=C4C=N3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C45H29F13N7O/c1-23(36-14-9-24(17-59-36)28-12-10-26(43(50,51)52)15-32(28)44(53,54)55)65(22-39-60-18-25(19-61-39)29-13-11-27(66-2)16-33(29)45(56,57)58)21-38-37(20-62-65)63-42(64-38,30-5-3-7-34(46)40(30)48)31-6-4-8-35(47)41(31)49/h3-20,23H,21-22H2,1-2H3/q+1
InChIKeyXKMLEWYJMRRMPW-UHFFFAOYSA-N
MW930.75 g/mol
LogP11.70
Rot. Bonds9

About 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium

5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91236120) has the molecular formula C45H29F13N7O+ and a molecular weight of 930.75 g/mol. Its IUPAC name is 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID91236120
Molecular FormulaC45H29F13N7O+
Molecular Weight930.75 g/mol
Exact Mass930.22
IUPAC Name5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
SMILESCOc1ccc(-c2cnc(C[N+]3(C(C)c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)CC4=NC(c5cccc(F)c5F)(c5cccc(F)c5F)N=C4C=N3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C45H29F13N7O/c1-23(36-14-9-24(17-59-36)28-12-10-26(43(50,51)52)15-32(28)44(53,54)55)65(22-39-60-18-25(19-61-39)29-13-11-27(66-2)16-33(29)45(56,57)58)21-38-37(20-62-65)63-42(64-38,30-5-3-7-34(46)40(30)48)31-6-4-8-35(47)41(31)49/h3-20,23H,21-22H2,1-2H3/q+1
InChIKeyXKMLEWYJMRRMPW-UHFFFAOYSA-N
XLogP11.70
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.75
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium with MolForge

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Related Compounds

2-(3,4-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
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2-(2,3-Difluorophenyl)-5-[[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]imidazo[4,5-d]pyridazine
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2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 44218208
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
Brd4 D1-IN-2
CID 163196284
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
CID 166119761
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CID 170261954
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(4-methoxy-phenyl)-pyrimidin-4-ylamine
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6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(3-methoxyphenyl)-pyrimidin-4-ylamine
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5-(3-{4-[3-(2,2,2-Trifluoro-ethoxy)-4-trifluoromethyl-phenyl]-6-trifluoromethyl-pyrimidin-2-yl}-phenyl)-pyrimidin-2-ylamine
CID 60209409
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134157480
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CID 171349797

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium (CID 91236120) is 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium is COc1ccc(-c2cnc(C[N+]3(C(C)c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cn4)CC4=NC(c5cccc(F)c5F)(c5cccc(F)c5F)N=C4C=N3)nc2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is XKMLEWYJMRRMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29F13N7O/c1-23(36-14-9-24(17-59-36)28-12-10-26(43(50,51)52)15-32(28)44(53,54)55)65(22-39-60-18-25(19-61-39)29-13-11-27(66-2)16-33(29)45(56,57)58)21-38-37(20-62-65)63-42(64-38,30-5-3-7-34(46)40(30)48)31-6-4-8-35(47)41(31)49/h3-20,23H,21-22H2,1-2H3/q+1.
What are the key properties of 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 930.75 g/mol, XLogP of 11.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-[2,4-bis(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-2,2-bis(2,3-difluorophenyl)-5-[[5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91236120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).