5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid

C21H21F4N3O3S — CID 159589570

IUPAC5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
SMILESCC1(C)N=C(c2cnn3cccc3c2)c2cccc(F)c2C1(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H20FN3.CHF3O3S/c1-19(2)17-15(8-5-9-16(17)21)18(23-20(19,3)4)13-11-14-7-6-10-24(14)22-12-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)
InChIKeyMKBHBPFUJVLTKW-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.77
Rot. Bonds1

About 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid

5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid (PubChem CID 159589570) has the molecular formula C21H21F4N3O3S and a molecular weight of 471.48 g/mol. Its IUPAC name is 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
PubChem CID159589570
Molecular FormulaC21H21F4N3O3S
Molecular Weight471.48 g/mol
Exact Mass471.12
IUPAC Name5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
SMILESCC1(C)N=C(c2cnn3cccc3c2)c2cccc(F)c2C1(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H20FN3.CHF3O3S/c1-19(2)17-15(8-5-9-16(17)21)18(23-20(19,3)4)13-11-14-7-6-10-24(14)22-12-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)
InChIKeyMKBHBPFUJVLTKW-UHFFFAOYSA-N
XLogP4.77
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline
CID 118302976
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
CID 123197246
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 135306228
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-ethyl-4,4-dimethyl-7-pyrrolo[1,2-b]pyridazin-3-yl-5H-thieno[2,3-c]pyridine
CID 142383459
5-fluoro-3,3-dimethyl-1-(4-methylpyrazolo[1,5-a]pyridin-3-yl)isoquinolin-4-one
CID 135306239

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid?
The IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid (CID 159589570) is 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid.
What is the SMILES notation for 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid?
The canonical SMILES for 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid is CC1(C)N=C(c2cnn3cccc3c2)c2cccc(F)c2C1(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid?
The InChIKey is MKBHBPFUJVLTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3.CHF3O3S/c1-19(2)17-15(8-5-9-16(17)21)18(23-20(19,3)4)13-11-14-7-6-10-24(14)22-12-13;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7).
What are the key properties of 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid?
5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid has a molecular weight of 471.48 g/mol, XLogP of 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid is sourced from PubChem (CID 159589570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).