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

C29H39BrF3N5OSi — CID 163375920

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C29H39BrF3N5OSi/c1-7-18-14-20(39-40(5,6)28(2,3)4)12-13-23(18)37-27(34)21-16-35-38-17-19(30)15-25(38)26(21)36-24-11-9-8-10-22(24)29(31,32)33/h12-17,22,24,36H,7-11H2,1-6H3,(H2,34,37)
InChIKeyHSEUASLAQRMVMH-UHFFFAOYSA-N
MW638.65 g/mol
LogP8.61
Rot. Bonds7

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

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375920) has the molecular formula C29H39BrF3N5OSi and a molecular weight of 638.65 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375920
Molecular FormulaC29H39BrF3N5OSi
Molecular Weight638.65 g/mol
Exact Mass637.21
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C29H39BrF3N5OSi/c1-7-18-14-20(39-40(5,6)28(2,3)4)12-13-23(18)37-27(34)21-16-35-38-17-19(30)15-25(38)26(21)36-24-11-9-8-10-22(24)29(31,32)33/h12-17,22,24,36H,7-11H2,1-6H3,(H2,34,37)
InChIKeyHSEUASLAQRMVMH-UHFFFAOYSA-N
XLogP8.61
TPSA76.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 58.61
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 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375920) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]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-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is HSEUASLAQRMVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrF3N5OSi/c1-7-18-14-20(39-40(5,6)28(2,3)4)12-13-23(18)37-27(34)21-16-35-38-17-19(30)15-25(38)26(21)36-24-11-9-8-10-22(24)29(31,32)33/h12-17,22,24,36H,7-11H2,1-6H3,(H2,34,37).
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 638.65 g/mol, XLogP of 8.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).