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

C22H29BrFN5OSi — CID 174009404

IUPAC4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N
InChIInChI=1S/C22H29BrFN5OSi/c1-7-13-8-19(30-31(5,6)22(2,3)4)16(24)10-17(13)28-21(26)15-11-27-29-12-14(23)9-18(29)20(15)25/h8-12H,7,25H2,1-6H3,(H2,26,28)
InChIKeyVUKOLOXIZLGRAV-UHFFFAOYSA-N
MW506.50 g/mol
LogP5.80
Rot. Bonds5

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

4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 174009404) has the molecular formula C22H29BrFN5OSi and a molecular weight of 506.50 g/mol. Its IUPAC name is 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID174009404
Molecular FormulaC22H29BrFN5OSi
Molecular Weight506.50 g/mol
Exact Mass505.13
IUPAC Name4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N
InChIInChI=1S/C22H29BrFN5OSi/c1-7-13-8-19(30-31(5,6)22(2,3)4)16(24)10-17(13)28-21(26)15-11-27-29-12-14(23)9-18(29)20(15)25/h8-12H,7,25H2,1-6H3,(H2,26,28)
InChIKeyVUKOLOXIZLGRAV-UHFFFAOYSA-N
XLogP5.80
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 174009404) is 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N.
What is the InChIKey of 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is VUKOLOXIZLGRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN5OSi/c1-7-13-8-19(30-31(5,6)22(2,3)4)16(24)10-17(13)28-21(26)15-11-27-29-12-14(23)9-18(29)20(15)25/h8-12H,7,25H2,1-6H3,(H2,26,28).
What are the key properties of 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 506.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 174009404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).