tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol

C48H54F4N12O2Si — CID 159010203

IUPACtert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12.CC(C)(CO[Si](C)(C)C(C)(C)C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIInChI=1S/C27H34F2N6OSi.C21H20F2N6O/c1-26(2,3)37(6,7)36-16-27(4,5)25-32-31-22-13-12-20(33-35(22)25)24-23(30-21-9-8-14-34(21)24)18-11-10-17(28)15-19(18)29;1-21(2,11-30)20-26-25-17-8-7-15(27-29(17)20)19-18(24-16-4-3-9-28(16)19)13-6-5-12(22)10-14(13)23/h10-13,15H,8-9,14,16H2,1-7H3;5-8,10,30H,3-4,9,11H2,1-2H3
InChIKeyJSJTVHMWBOWIHB-UHFFFAOYSA-N
MW935.12 g/mol
LogP9.33
Rot. Bonds10

About tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol

tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol (PubChem CID 159010203) has the molecular formula C48H54F4N12O2Si and a molecular weight of 935.12 g/mol. Its IUPAC name is tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Nametert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol
PubChem CID159010203
Molecular FormulaC48H54F4N12O2Si
Molecular Weight935.12 g/mol
Exact Mass934.42
IUPAC Nametert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12.CC(C)(CO[Si](C)(C)C(C)(C)C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIInChI=1S/C27H34F2N6OSi.C21H20F2N6O/c1-26(2,3)37(6,7)36-16-27(4,5)25-32-31-22-13-12-20(33-35(22)25)24-23(30-21-9-8-14-34(21)24)18-11-10-17(28)15-19(18)29;1-21(2,11-30)20-26-25-17-8-7-15(27-29(17)20)19-18(24-16-4-3-9-28(16)19)13-6-5-12(22)10-14(13)23/h10-13,15H,8-9,14,16H2,1-7H3;5-8,10,30H,3-4,9,11H2,1-2H3
InChIKeyJSJTVHMWBOWIHB-UHFFFAOYSA-N
XLogP9.33
TPSA151.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol?
The IUPAC name of tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol (CID 159010203) is tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol is CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12.CC(C)(CO[Si](C)(C)C(C)(C)C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12.
What is the InChIKey of tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol?
The InChIKey is JSJTVHMWBOWIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6OSi.C21H20F2N6O/c1-26(2,3)37(6,7)36-16-27(4,5)25-32-31-22-13-12-20(33-35(22)25)24-23(30-21-9-8-14-34(21)24)18-11-10-17(28)15-19(18)29;1-21(2,11-30)20-26-25-17-8-7-15(27-29(17)20)19-18(24-16-4-3-9-28(16)19)13-6-5-12(22)10-14(13)23/h10-13,15H,8-9,14,16H2,1-7H3;5-8,10,30H,3-4,9,11H2,1-2H3.
What are the key properties of tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol?
tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol has a molecular weight of 935.12 g/mol, XLogP of 9.33, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropoxy]-dimethylsilane;2-[6-[2-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 159010203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).