6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H35BrFN5O2Si — CID 163375370

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(Br)cc2c1NCC1(F)COC1
InChIInChI=1S/C26H35BrFN5O2Si/c1-7-17-10-19(35-36(5,6)25(2,3)4)8-9-21(17)32-24(29)20-12-31-33-13-18(27)11-22(33)23(20)30-14-26(28)15-34-16-26/h8-13,30H,7,14-16H2,1-6H3,(H2,29,32)
InChIKeyJXIJIYFVKIMEDC-UHFFFAOYSA-N
MW576.59 g/mol
LogP6.23
Rot. Bonds8

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375370) has the molecular formula C26H35BrFN5O2Si and a molecular weight of 576.59 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375370
Molecular FormulaC26H35BrFN5O2Si
Molecular Weight576.59 g/mol
Exact Mass575.17
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(Br)cc2c1NCC1(F)COC1
InChIInChI=1S/C26H35BrFN5O2Si/c1-7-17-10-19(35-36(5,6)25(2,3)4)8-9-21(17)32-24(29)20-12-31-33-13-18(27)11-22(33)23(20)30-14-26(28)15-34-16-26/h8-13,30H,7,14-16H2,1-6H3,(H2,29,32)
InChIKeyJXIJIYFVKIMEDC-UHFFFAOYSA-N
XLogP6.23
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375370) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(Br)cc2c1NCC1(F)COC1.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is JXIJIYFVKIMEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrFN5O2Si/c1-7-17-10-19(35-36(5,6)25(2,3)4)8-9-21(17)32-24(29)20-12-31-33-13-18(27)11-22(33)23(20)30-14-26(28)15-34-16-26/h8-13,30H,7,14-16H2,1-6H3,(H2,29,32).
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 576.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).