6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one

C26H31BrF4N4O3Si — CID 169119282

IUPAC6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one
SMILESC[C@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C26H31BrF4N4O3Si/c1-15(18-9-17(18)13-34-6-5-16-10-20(27)21(28)11-19(16)24(34)36)33-22-12-32-35(14-38-7-8-39(2,3)4)25(37)23(22)26(29,30)31/h5-6,10-12,15,17-18,33H,7-9,13-14H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyOTAWLCVDYVCOFD-SZMVWBNQSA-N
MW631.54 g/mol
LogP5.93
Rot. Bonds10

About 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one

6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one (PubChem CID 169119282) has the molecular formula C26H31BrF4N4O3Si and a molecular weight of 631.54 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one
PubChem CID169119282
Molecular FormulaC26H31BrF4N4O3Si
Molecular Weight631.54 g/mol
Exact Mass630.13
IUPAC Name6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one
SMILESC[C@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C26H31BrF4N4O3Si/c1-15(18-9-17(18)13-34-6-5-16-10-20(27)21(28)11-19(16)24(34)36)33-22-12-32-35(14-38-7-8-39(2,3)4)25(37)23(22)26(29,30)31/h5-6,10-12,15,17-18,33H,7-9,13-14H2,1-4H3/t15-,17-,18-/m0/s1
InChIKeyOTAWLCVDYVCOFD-SZMVWBNQSA-N
XLogP5.93
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one 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-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one?
The IUPAC name of 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one (CID 169119282) is 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one.
What is the SMILES notation for 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one?
The canonical SMILES for 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one is C[C@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@@H]1C[C@H]1Cn1ccc2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one?
The InChIKey is OTAWLCVDYVCOFD-SZMVWBNQSA-N. The full InChI is InChI=1S/C26H31BrF4N4O3Si/c1-15(18-9-17(18)13-34-6-5-16-10-20(27)21(28)11-19(16)24(34)36)33-22-12-32-35(14-38-7-8-39(2,3)4)25(37)23(22)26(29,30)31/h5-6,10-12,15,17-18,33H,7-9,13-14H2,1-4H3/t15-,17-,18-/m0/s1.
What are the key properties of 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one?
6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one has a molecular weight of 631.54 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169119282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).