1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C52H64N10O8SSi — CID 158423764

IUPAC1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(OC3CCC3)n[nH]2)cn1.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(SC3CCC3)n(COCC[Si](C)(C)C)n2)cn1
InChIInChI=1S/C29H39N5O4SSi.C23H25N5O4/c1-20-15-25(38-18-29(27(35)36)11-6-12-29)31-17-23(20)24-10-9-21(16-30-24)26-32-28(39-22-7-5-8-22)34(33-26)19-37-13-14-40(2,3)4;1-14-10-19(31-13-23(21(29)30)8-3-9-23)25-12-17(14)18-7-6-15(11-24-18)20-26-22(28-27-20)32-16-4-2-5-16/h9-10,15-17,22H,5-8,11-14,18-19H2,1-4H3,(H,35,36);6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyHAULQBSHLWNUKF-UHFFFAOYSA-N
MW1017.30 g/mol
LogP10.10
Rot. Bonds21

About 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 158423764) has the molecular formula C52H64N10O8SSi and a molecular weight of 1017.30 g/mol. Its IUPAC name is 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID158423764
Molecular FormulaC52H64N10O8SSi
Molecular Weight1017.30 g/mol
Exact Mass1016.44
IUPAC Name1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(OC3CCC3)n[nH]2)cn1.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(SC3CCC3)n(COCC[Si](C)(C)C)n2)cn1
InChIInChI=1S/C29H39N5O4SSi.C23H25N5O4/c1-20-15-25(38-18-29(27(35)36)11-6-12-29)31-17-23(20)24-10-9-21(16-30-24)26-32-28(39-22-7-5-8-22)34(33-26)19-37-13-14-40(2,3)4;1-14-10-19(31-13-23(21(29)30)8-3-9-23)25-12-17(14)18-7-6-15(11-24-18)20-26-22(28-27-20)32-16-4-2-5-16/h9-10,15-17,22H,5-8,11-14,18-19H2,1-4H3,(H,35,36);6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyHAULQBSHLWNUKF-UHFFFAOYSA-N
XLogP10.10
TPSA235.36 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.30
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid 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

3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 123345295
1-[[4-methyl-5-[6-[1-(2-methylsulfanylethoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 148927638
methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 123283965
cyclobutanol;3-[[5-[6-[5-cyclobutyloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 158299363
1-[[5-[6-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
CID 118134495
3-[[5-[5-fluoro-6-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid;3-[[5-[5-fluoro-6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 158464286
1-[[5-[3-chloro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid;methyl 1-[[5-[3-chloro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylate
CID 162187776
1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
CID 123471292
methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 123686098
tert-butyl 2-ethyl-2-[[4-methyl-5-[6-[5-propan-2-yloxy-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]butanoate
CID 123934735
[(3R)-3-[[6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]oxy]cyclohexyl]carbamic acid
CID 71253537
2-[[2-(5-bromo-2-pyridinyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;ethyl 1-[[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate;ethyl 1-[[4-methyl-5-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 160797547

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 158423764) is 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(OC3CCC3)n[nH]2)cn1.Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2nc(SC3CCC3)n(COCC[Si](C)(C)C)n2)cn1.
What is the InChIKey of 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is HAULQBSHLWNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4SSi.C23H25N5O4/c1-20-15-25(38-18-29(27(35)36)11-6-12-29)31-17-23(20)24-10-9-21(16-30-24)26-32-28(39-22-7-5-8-22)34(33-26)19-37-13-14-40(2,3)4;1-14-10-19(31-13-23(21(29)30)8-3-9-23)25-12-17(14)18-7-6-15(11-24-18)20-26-22(28-27-20)32-16-4-2-5-16/h9-10,15-17,22H,5-8,11-14,18-19H2,1-4H3,(H,35,36);6-7,10-12,16H,2-5,8-9,13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 1017.30 g/mol, XLogP of 10.10, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(3-cyclobutyloxy-1H-1,2,4-triazol-5-yl)-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid;1-[[5-[5-[5-cyclobutylsulfanyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 158423764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).