methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate

C54H76F2N10O10S2Si2 — CID 161436995

IUPACmethyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1.COC(=O)CCSc1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C27H38FN5O6SSi.C27H38FN5O4SSi/c1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)37-3)25(21)30-26-31-27(40(35,36)12-9-24(34)38-4)32-33(26)17-39-11-13-41(5,6)7;1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)35-3)25(21)30-26-31-27(38-12-9-24(34)36-4)32-33(26)17-37-11-13-39(5,6)7/h8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32);8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32)
InChIKeyVYTUHBRUSWIZSZ-UHFFFAOYSA-N
MW1183.56 g/mol
LogP11.33
Rot. Bonds28

About methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate

methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate (PubChem CID 161436995) has the molecular formula C54H76F2N10O10S2Si2 and a molecular weight of 1183.56 g/mol. Its IUPAC name is methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate
PubChem CID161436995
Molecular FormulaC54H76F2N10O10S2Si2
Molecular Weight1183.56 g/mol
Exact Mass1182.47
IUPAC Namemethyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)c1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1.COC(=O)CCSc1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C27H38FN5O6SSi.C27H38FN5O4SSi/c1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)37-3)25(21)30-26-31-27(40(35,36)12-9-24(34)38-4)32-33(26)17-39-11-13-41(5,6)7;1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)35-3)25(21)30-26-31-27(38-12-9-24(34)36-4)32-33(26)17-37-11-13-39(5,6)7/h8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32);8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32)
InChIKeyVYTUHBRUSWIZSZ-UHFFFAOYSA-N
XLogP11.33
TPSA234.92 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.56
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate?
The IUPAC name of methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate (CID 161436995) is methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate.
What is the SMILES notation for methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate?
The canonical SMILES for methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate is COC(=O)CCS(=O)(=O)c1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1.COC(=O)CCSc1nc(Nc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate?
The InChIKey is VYTUHBRUSWIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O6SSi.C27H38FN5O4SSi/c1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)37-3)25(21)30-26-31-27(40(35,36)12-9-24(34)38-4)32-33(26)17-39-11-13-41(5,6)7;1-18(2)21-15-20(28)16-22(19-8-10-29-23(14-19)35-3)25(21)30-26-31-27(38-12-9-24(34)36-4)32-33(26)17-37-11-13-39(5,6)7/h8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32);8,10,14-16,18H,9,11-13,17H2,1-7H3,(H,30,31,32).
What are the key properties of methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate?
methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate has a molecular weight of 1183.56 g/mol, XLogP of 11.33, 28 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate;methyl 3-[[5-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]propanoate is sourced from PubChem (CID 161436995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).