6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

C20H22BrCl2FN4OSi — CID 163375325

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)cc1F
InChIInChI=1S/C20H22BrCl2FN4OSi/c1-20(2,3)30(4,5)29-17-7-13(22)15(8-14(17)24)27-19(25)12-9-26-28-10-11(21)6-16(28)18(12)23/h6-10H,1-5H3,(H2,25,27)
InChIKeyREPRUVGPBPGCST-UHFFFAOYSA-N
MW532.32 g/mol
LogP6.96
Rot. Bonds4

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375325) has the molecular formula C20H22BrCl2FN4OSi and a molecular weight of 532.32 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375325
Molecular FormulaC20H22BrCl2FN4OSi
Molecular Weight532.32 g/mol
Exact Mass530.01
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)cc1F
InChIInChI=1S/C20H22BrCl2FN4OSi/c1-20(2,3)30(4,5)29-17-7-13(22)15(8-14(17)24)27-19(25)12-9-26-28-10-11(21)6-16(28)18(12)23/h6-10H,1-5H3,(H2,25,27)
InChIKeyREPRUVGPBPGCST-UHFFFAOYSA-N
XLogP6.96
TPSA64.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.32
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375325) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is CC(C)(C)[Si](C)(C)Oc1cc(Cl)c(/N=C(\N)c2cnn3cc(Br)cc3c2Cl)cc1F.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is REPRUVGPBPGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2FN4OSi/c1-20(2,3)30(4,5)29-17-7-13(22)15(8-14(17)24)27-19(25)12-9-26-28-10-11(21)6-16(28)18(12)23/h6-10H,1-5H3,(H2,25,27).
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 532.32 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-chloro-5-fluorophenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).