[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate

C49H44F6N8O5Si — CID 158970988

IUPAC[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate
SMILESCC(=O)C#C[Si](C)(C)C.CC(=O)[O-].Cc1ccnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)n1.NC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C22H15F3N4O.C18H13F3N4O.C7H12OSi.C2H4O2/c1-13-7-8-26-22(27-13)15-4-2-3-14(9-15)12-29-20(30)6-5-19(28-29)16-10-17(23)21(25)18(24)11-16;19-13-7-12(8-14(20)17(13)21)15-4-5-16(26)25(24-15)9-10-2-1-3-11(6-10)18(22)23;1-7(8)5-6-9(2,3)4;1-2(3)4/h2-11H,12H2,1H3;1-8H,9H2,(H3,22,23);1-4H3;1H3,(H,3,4)
InChIKeyUVCIKJCMPHTKTP-UHFFFAOYSA-N
MW967.02 g/mol
LogP5.19
Rot. Bonds8

About [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate

[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate (PubChem CID 158970988) has the molecular formula C49H44F6N8O5Si and a molecular weight of 967.02 g/mol. Its IUPAC name is [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate.

Molecular Properties

Compound Name[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate
PubChem CID158970988
Molecular FormulaC49H44F6N8O5Si
Molecular Weight967.02 g/mol
Exact Mass966.31
IUPAC Name[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate
SMILESCC(=O)C#C[Si](C)(C)C.CC(=O)[O-].Cc1ccnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)n1.NC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C22H15F3N4O.C18H13F3N4O.C7H12OSi.C2H4O2/c1-13-7-8-26-22(27-13)15-4-2-3-14(9-15)12-29-20(30)6-5-19(28-29)16-10-17(23)21(25)18(24)11-16;19-13-7-12(8-14(20)17(13)21)15-4-5-16(26)25(24-15)9-10-2-1-3-11(6-10)18(22)23;1-7(8)5-6-9(2,3)4;1-2(3)4/h2-11H,12H2,1H3;1-8H,9H2,(H3,22,23);1-4H3;1H3,(H,3,4)
InChIKeyUVCIKJCMPHTKTP-UHFFFAOYSA-N
XLogP5.19
TPSA204.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.02
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate with MolForge

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Related Compounds

[amino-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]methylidene]azanium
CID 59484841
N-(4-aminobutyl)-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173699
2-(methylamino)-N-[[2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]methyl]acetamide
CID 59484857
N-[2-(dimethylamino)ethyl]-2-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 25173623
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
2-[[3-[5-(4-propan-2-ylpiperazin-1-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one
CID 59534573
6-(4-fluorophenyl)-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]pyridazin-3-one
CID 24829949
lithium 3-[[3-[3-[2-(3-amino-5-methylpyrazol-1-yl)ethyl]phenyl]-6-oxopyridazin-1-yl]methyl]benzoate
CID 122445439
carbamoyl 3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]benzenecarboximidate
CID 143623690
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
6-(3,5-difluorophenyl)-2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]pyridazin-3-one
CID 59534559

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate?
The IUPAC name of [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate (CID 158970988) is [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate.
What is the SMILES notation for [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate?
The canonical SMILES for [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate is CC(=O)C#C[Si](C)(C)C.CC(=O)[O-].Cc1ccnc(-c2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)n1.NC(=[NH2+])c1cccc(Cn2nc(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate?
The InChIKey is UVCIKJCMPHTKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O.C18H13F3N4O.C7H12OSi.C2H4O2/c1-13-7-8-26-22(27-13)15-4-2-3-14(9-15)12-29-20(30)6-5-19(28-29)16-10-17(23)21(25)18(24)11-16;19-13-7-12(8-14(20)17(13)21)15-4-5-16(26)25(24-15)9-10-2-1-3-11(6-10)18(22)23;1-7(8)5-6-9(2,3)4;1-2(3)4/h2-11H,12H2,1H3;1-8H,9H2,(H3,22,23);1-4H3;1H3,(H,3,4).
What are the key properties of [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate?
[amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate has a molecular weight of 967.02 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]methylidene]azanium;2-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]-6-(3,4,5-trifluorophenyl)pyridazin-3-one;4-trimethylsilylbut-3-yn-2-one;acetate is sourced from PubChem (CID 158970988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).