4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H42BrF3N6OSi — CID 163375015

IUPAC4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC1(C)[C@H](Nc2c(/C(N)=N/c3ccc(O[Si](C)(C)C(C)(C)C)cc3CC(F)(F)F)cnn3cc(Br)cc23)CC[C@]1(C)N
InChIInChI=1S/C30H42BrF3N6OSi/c1-27(2,3)42(7,8)41-20-9-10-22(18(13-20)15-30(32,33)34)38-26(35)21-16-37-40-17-19(31)14-23(40)25(21)39-24-11-12-29(6,36)28(24,4)5/h9-10,13-14,16-17,24,39H,11-12,15,36H2,1-8H3,(H2,35,38)/t24-,29+/m1/s1
InChIKeyRGVQEBMGQULGFS-GIGWZHCTSA-N
MW667.69 g/mol
LogP7.94
Rot. Bonds7

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375015) has the molecular formula C30H42BrF3N6OSi and a molecular weight of 667.69 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375015
Molecular FormulaC30H42BrF3N6OSi
Molecular Weight667.69 g/mol
Exact Mass666.23
IUPAC Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC1(C)[C@H](Nc2c(/C(N)=N/c3ccc(O[Si](C)(C)C(C)(C)C)cc3CC(F)(F)F)cnn3cc(Br)cc23)CC[C@]1(C)N
InChIInChI=1S/C30H42BrF3N6OSi/c1-27(2,3)42(7,8)41-20-9-10-22(18(13-20)15-30(32,33)34)38-26(35)21-16-37-40-17-19(31)14-23(40)25(21)39-24-11-12-29(6,36)28(24,4)5/h9-10,13-14,16-17,24,39H,11-12,15,36H2,1-8H3,(H2,35,38)/t24-,29+/m1/s1
InChIKeyRGVQEBMGQULGFS-GIGWZHCTSA-N
XLogP7.94
TPSA102.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 57.94
H-Bond Donors ≤ 53
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 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]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

Related Compounds

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]-4-chloropyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374968
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
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375233
6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[(3-fluorooxetan-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375370
4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375387
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375813
tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
CID 163375852
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
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
tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 163376052
4-[[(1R)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163376135
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 167079340

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375015) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC1(C)[C@H](Nc2c(/C(N)=N/c3ccc(O[Si](C)(C)C(C)(C)C)cc3CC(F)(F)F)cnn3cc(Br)cc23)CC[C@]1(C)N.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is RGVQEBMGQULGFS-GIGWZHCTSA-N. The full InChI is InChI=1S/C30H42BrF3N6OSi/c1-27(2,3)42(7,8)41-20-9-10-22(18(13-20)15-30(32,33)34)38-26(35)21-16-37-40-17-19(31)14-23(40)25(21)39-24-11-12-29(6,36)28(24,4)5/h9-10,13-14,16-17,24,39H,11-12,15,36H2,1-8H3,(H2,35,38)/t24-,29+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 667.69 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).