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

C35H44F3N5OSi — CID 163376002

IUPACN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-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(-c3ccccc3)cc2c1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C35H44F3N5OSi/c1-7-23-19-26(44-45(5,6)34(2,3)4)17-18-29(23)42-33(39)27-21-40-43-22-25(24-13-9-8-10-14-24)20-31(43)32(27)41-30-16-12-11-15-28(30)35(36,37)38/h8-10,13-14,17-22,28,30,41H,7,11-12,15-16H2,1-6H3,(H2,39,42)
InChIKeyRKWPFXUSPYNBBR-UHFFFAOYSA-N
MW635.85 g/mol
LogP9.52
Rot. Bonds8

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

N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163376002) has the molecular formula C35H44F3N5OSi and a molecular weight of 635.85 g/mol. Its IUPAC name is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163376002
Molecular FormulaC35H44F3N5OSi
Molecular Weight635.85 g/mol
Exact Mass635.33
IUPAC NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-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(-c3ccccc3)cc2c1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C35H44F3N5OSi/c1-7-23-19-26(44-45(5,6)34(2,3)4)17-18-29(23)42-33(39)27-21-40-43-22-25(24-13-9-8-10-14-24)20-31(43)32(27)41-30-16-12-11-15-28(30)35(36,37)38/h8-10,13-14,17-22,28,30,41H,7,11-12,15-16H2,1-6H3,(H2,39,42)
InChIKeyRKWPFXUSPYNBBR-UHFFFAOYSA-N
XLogP9.52
TPSA76.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 59.52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163376002) is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-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(-c3ccccc3)cc2c1NC1CCCCC1C(F)(F)F.
What is the InChIKey of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is RKWPFXUSPYNBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5OSi/c1-7-23-19-26(44-45(5,6)34(2,3)4)17-18-29(23)42-33(39)27-21-40-43-22-25(24-13-9-8-10-14-24)20-31(43)32(27)41-30-16-12-11-15-28(30)35(36,37)38/h8-10,13-14,17-22,28,30,41H,7,11-12,15-16H2,1-6H3,(H2,39,42).
What are the key properties of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 635.85 g/mol, XLogP of 9.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-phenyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163376002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).