1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one

C29H37F3N2O4SSi — CID 167631872

IUPAC1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)CC4CCCC4)c3F)ccc12
InChIInChI=1S/C29H37F3N2O4SSi/c1-5-24(35)28-22-12-11-21(27(32)29(22)34(33-28)18-38-14-15-40(2,3)4)25-23(30)13-10-20(26(25)31)17-39(36,37)16-19-8-6-7-9-19/h10-13,19H,5-9,14-18H2,1-4H3
InChIKeyNXOKHXKVIBOGQC-UHFFFAOYSA-N
MW594.77 g/mol
LogP7.13
Rot. Bonds12

About 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one

1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one (PubChem CID 167631872) has the molecular formula C29H37F3N2O4SSi and a molecular weight of 594.77 g/mol. Its IUPAC name is 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
PubChem CID167631872
Molecular FormulaC29H37F3N2O4SSi
Molecular Weight594.77 g/mol
Exact Mass594.22
IUPAC Name1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
SMILESCCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)CC4CCCC4)c3F)ccc12
InChIInChI=1S/C29H37F3N2O4SSi/c1-5-24(35)28-22-12-11-21(27(32)29(22)34(33-28)18-38-14-15-40(2,3)4)25-23(30)13-10-20(26(25)31)17-39(36,37)16-19-8-6-7-9-19/h10-13,19H,5-9,14-18H2,1-4H3
InChIKeyNXOKHXKVIBOGQC-UHFFFAOYSA-N
XLogP7.13
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2,6-difluoro-3-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]sulfonylmethyl]phenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one
CID 167675368
methyl 6-(2,6-difluoro-3-nitrophenyl)-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylate
CID 155711389
6-[2,6-difluoro-3-[(6-fluoro-1-oxo-2,3-dihydroinden-4-yl)sulfonylamino]phenyl]-7-fluoro-N-methyl-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 155711390
6,7-difluoro-5-phenyl-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 69023043
5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine
CID 66773372
2-[[5-cyclopentylsulfonyl-2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-4,6-dihydropyrrolo[3,4-d]imidazol-3-yl]methoxy]ethyl-trimethylsilane
CID 156785923
4-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-fluorophenol
CID 153483547
1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]ethanone
CID 156716995
ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349
2-[[7-fluoro-4-[(2R)-oxiran-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 165175428
5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 57495793
3-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-6-[5-ethenyl-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboximidoyl]-2-fluoro-N-(2-trimethylsilylethoxymethyl)aniline
CID 167616506

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The IUPAC name of 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one (CID 167631872) is 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The canonical SMILES for 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one is CCC(=O)c1nn(COCC[Si](C)(C)C)c2c(F)c(-c3c(F)ccc(CS(=O)(=O)CC4CCCC4)c3F)ccc12.
What is the InChIKey of 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
The InChIKey is NXOKHXKVIBOGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O4SSi/c1-5-24(35)28-22-12-11-21(27(32)29(22)34(33-28)18-38-14-15-40(2,3)4)25-23(30)13-10-20(26(25)31)17-39(36,37)16-19-8-6-7-9-19/h10-13,19H,5-9,14-18H2,1-4H3.
What are the key properties of 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one?
1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one has a molecular weight of 594.77 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(cyclopentylmethylsulfonylmethyl)-2,6-difluorophenyl]-7-fluoro-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-1-one is sourced from PubChem (CID 167631872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).