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

C26H35BrFN5O2Si — CID 163375041

IUPAC6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]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[C@@H]1CCOC1
InChIInChI=1S/C26H35BrFN5O2Si/c1-7-16-10-23(35-36(5,6)26(2,3)4)20(28)12-21(16)32-25(29)19-13-30-33-14-17(27)11-22(33)24(19)31-18-8-9-34-15-18/h10-14,18,31H,7-9,15H2,1-6H3,(H2,29,32)/t18-/m1/s1
InChIKeyXGWILVUDXYTBAW-GOSISDBHSA-N
MW576.59 g/mol
LogP6.42
Rot. Bonds7

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

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375041) 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-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375041
Molecular FormulaC26H35BrFN5O2Si
Molecular Weight576.59 g/mol
Exact Mass575.17
IUPAC Name6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]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[C@@H]1CCOC1
InChIInChI=1S/C26H35BrFN5O2Si/c1-7-16-10-23(35-36(5,6)26(2,3)4)20(28)12-21(16)32-25(29)19-13-30-33-14-17(27)11-22(33)24(19)31-18-8-9-34-15-18/h10-14,18,31H,7-9,15H2,1-6H3,(H2,29,32)/t18-/m1/s1
InChIKeyXGWILVUDXYTBAW-GOSISDBHSA-N
XLogP6.42
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.42
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'}

Analyze 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]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 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375041) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]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[C@@H]1CCOC1.
What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XGWILVUDXYTBAW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H35BrFN5O2Si/c1-7-16-10-23(35-36(5,6)26(2,3)4)20(28)12-21(16)32-25(29)19-13-30-33-14-17(27)11-22(33)24(19)31-18-8-9-34-15-18/h10-14,18,31H,7-9,15H2,1-6H3,(H2,29,32)/t18-/m1/s1.
What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 576.59 g/mol, XLogP of 6.42, 7 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-ethyl-5-fluorophenyl]-4-[[(3R)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).