3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid

C26H35F2N5O5SSi — CID 175339965

IUPAC3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)c1nc(Nc2c(-c3ccnc(F)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1)C(=O)O
InChIInChI=1S/C26H35F2N5O5SSi/c1-16(2)20-12-19(27)13-21(18-7-8-29-22(28)11-18)23(20)30-25-31-26(39(36,37)14-17(3)24(34)35)32-33(25)15-38-9-10-40(4,5)6/h7-8,11-13,16-17H,9-10,14-15H2,1-6H3,(H,34,35)(H,30,31,32)
InChIKeyKBHBNLTXDINZFC-UHFFFAOYSA-N
MW595.75 g/mol
LogP5.29
Rot. Bonds13

About 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid

3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid (PubChem CID 175339965) has the molecular formula C26H35F2N5O5SSi and a molecular weight of 595.75 g/mol. Its IUPAC name is 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid
PubChem CID175339965
Molecular FormulaC26H35F2N5O5SSi
Molecular Weight595.75 g/mol
Exact Mass595.21
IUPAC Name3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)c1nc(Nc2c(-c3ccnc(F)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1)C(=O)O
InChIInChI=1S/C26H35F2N5O5SSi/c1-16(2)20-12-19(27)13-21(18-7-8-29-22(28)11-18)23(20)30-25-31-26(39(36,37)14-17(3)24(34)35)32-33(25)15-38-9-10-40(4,5)6/h7-8,11-13,16-17H,9-10,14-15H2,1-6H3,(H,34,35)(H,30,31,32)
InChIKeyKBHBNLTXDINZFC-UHFFFAOYSA-N
XLogP5.29
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid (CID 175339965) is 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid is CC(CS(=O)(=O)c1nc(Nc2c(-c3ccnc(F)c3)cc(F)cc2C(C)C)n(COCC[Si](C)(C)C)n1)C(=O)O.
What is the InChIKey of 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid?
The InChIKey is KBHBNLTXDINZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O5SSi/c1-16(2)20-12-19(27)13-21(18-7-8-29-22(28)11-18)23(20)30-25-31-26(39(36,37)14-17(3)24(34)35)32-33(25)15-38-9-10-40(4,5)6/h7-8,11-13,16-17H,9-10,14-15H2,1-6H3,(H,34,35)(H,30,31,32).
What are the key properties of 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid?
3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid has a molecular weight of 595.75 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-fluoro-2-(2-fluoro-4-pyridinyl)-6-propan-2-ylanilino]-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 175339965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).