O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate

C37H37F3N4O4SSi — CID 142518515

IUPACO-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate
SMILESCC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)Oc5ccccc5)cc4C(F)(F)F)c23)cc1C#N
InChIInChI=1S/C37H37F3N4O4SSi/c1-24(2)46-31-13-11-25(19-26(31)21-41)29-22-44(23-45-17-18-50(3,4)5)35-34(29)33(15-16-42-35)48-32-14-12-27(20-30(32)37(38,39)40)43-36(49)47-28-9-7-6-8-10-28/h6-16,19-20,22,24H,17-18,23H2,1-5H3,(H,43,49)
InChIKeyWBLLXEOVSDAAQS-UHFFFAOYSA-N
MW718.87 g/mol
LogP10.26
Rot. Bonds12

About O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate

O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 142518515) has the molecular formula C37H37F3N4O4SSi and a molecular weight of 718.87 g/mol. Its IUPAC name is O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID142518515
Molecular FormulaC37H37F3N4O4SSi
Molecular Weight718.87 g/mol
Exact Mass718.23
IUPAC NameO-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate
SMILESCC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)Oc5ccccc5)cc4C(F)(F)F)c23)cc1C#N
InChIInChI=1S/C37H37F3N4O4SSi/c1-24(2)46-31-13-11-25(19-26(31)21-41)29-22-44(23-45-17-18-50(3,4)5)35-34(29)33(15-16-42-35)48-32-14-12-27(20-30(32)37(38,39)40)43-36(49)47-28-9-7-6-8-10-28/h6-16,19-20,22,24H,17-18,23H2,1-5H3,(H,43,49)
InChIKeyWBLLXEOVSDAAQS-UHFFFAOYSA-N
XLogP10.26
TPSA90.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate (CID 142518515) is O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate is CC(C)Oc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4ccc(NC(=S)Oc5ccccc5)cc4C(F)(F)F)c23)cc1C#N.
What is the InChIKey of O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is WBLLXEOVSDAAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O4SSi/c1-24(2)46-31-13-11-25(19-26(31)21-41)29-22-44(23-45-17-18-50(3,4)5)35-34(29)33(15-16-42-35)48-32-14-12-27(20-30(32)37(38,39)40)43-36(49)47-28-9-7-6-8-10-28/h6-16,19-20,22,24H,17-18,23H2,1-5H3,(H,43,49).
What are the key properties of O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate?
O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 718.87 g/mol, XLogP of 10.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-[4-[3-(3-cyano-4-propan-2-yloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 142518515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).