2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C27H36FN7O3SSi — CID 176598511

About 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 176598511) has the molecular formula C27H36FN7O3SSi and a molecular weight of 585.78 g/mol. Its IUPAC name is 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 176598511
• Molecular Formula: C27H36FN7O3SSi
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: C[C@@H]1COCCN1c1cc(N=S(C)(=O)c2ccc(F)cc2)c2cnn(-c3ccn(COCC[Si](C)(C)C)n3)c2n1
• InChI: InChI=1S/C27H36FN7O3SSi/c1-20-18-37-13-12-34(20)26-16-24(32-39(2,36)22-8-6-21(28)7-9-22)23-17-29-35(27(23)30-26)25-10-11-33(31-25)19-38-14-15-40(3,4)5/h6-11,16-17,20H,12-15,18-19H2,1-5H3/t20-,39?/m1/s1
• InChIKey: RASCATGRQPKXND-GYTICYSRSA-N
• XLogP: 5.08
• TPSA: 99.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 176598511) is 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[C@@H]1COCCN1c1cc(N=S(C)(=O)c2ccc(F)cc2)c2cnn(-c3ccn(COCC[Si](C)(C)C)n3)c2n1.

What is the InChIKey of 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is RASCATGRQPKXND-GYTICYSRSA-N. The full InChI is InChI=1S/C27H36FN7O3SSi/c1-20-18-37-13-12-34(20)26-16-24(32-39(2,36)22-8-6-21(28)7-9-22)23-17-29-35(27(23)30-26)25-10-11-33(31-25)19-38-14-15-40(3,4)5/h6-11,16-17,20H,12-15,18-19H2,1-5H3/t20-,39?/m1/s1.

What are the key properties of 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 585.78 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 176598511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).