4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C32H34ClF7N6O3Si — CID 169118128

IUPAC4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1ncc(N[C@H]2CCC[C@@H](Cn3cc(Cl)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c(C(F)(F)F)c1=O
InChIInChI=1S/C32H34ClF7N6O3Si/c1-50(2,3)8-7-49-17-46-30(48)27(32(38,39)40)26(14-43-46)44-20-6-4-5-18(9-20)15-45-16-24(33)21-10-23(25(34)11-22(21)29(45)47)28-41-12-19(13-42-28)31(35,36)37/h10-14,16,18,20,44H,4-9,15,17H2,1-3H3/t18-,20+/m1/s1
InChIKeyYWXWVZYNCPFQSS-QUCCMNQESA-N
MW747.19 g/mol
LogP7.83
Rot. Bonds10

About 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118128) has the molecular formula C32H34ClF7N6O3Si and a molecular weight of 747.19 g/mol. Its IUPAC name is 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118128
Molecular FormulaC32H34ClF7N6O3Si
Molecular Weight747.19 g/mol
Exact Mass746.20
IUPAC Name4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1ncc(N[C@H]2CCC[C@@H](Cn3cc(Cl)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c(C(F)(F)F)c1=O
InChIInChI=1S/C32H34ClF7N6O3Si/c1-50(2,3)8-7-49-17-46-30(48)27(32(38,39)40)26(14-43-46)44-20-6-4-5-18(9-20)15-45-16-24(33)21-10-23(25(34)11-22(21)29(45)47)28-41-12-19(13-42-28)31(35,36)37/h10-14,16,18,20,44H,4-9,15,17H2,1-3H3/t18-,20+/m1/s1
InChIKeyYWXWVZYNCPFQSS-QUCCMNQESA-N
XLogP7.83
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.19
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118128) is 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is C[Si](C)(C)CCOCn1ncc(N[C@H]2CCC[C@@H](Cn3cc(Cl)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c(C(F)(F)F)c1=O.
What is the InChIKey of 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is YWXWVZYNCPFQSS-QUCCMNQESA-N. The full InChI is InChI=1S/C32H34ClF7N6O3Si/c1-50(2,3)8-7-49-17-46-30(48)27(32(38,39)40)26(14-43-46)44-20-6-4-5-18(9-20)15-45-16-24(33)21-10-23(25(34)11-22(21)29(45)47)28-41-12-19(13-42-28)31(35,36)37/h10-14,16,18,20,44H,4-9,15,17H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 747.19 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).