tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate

C37H43F2N5O5Si — CID 58117434

IUPACtert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate
SMILESCCc1ccc2c(c1)cc(-c1cc(C(=O)Nc3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C37H43F2N5O5Si/c1-8-24-10-12-32-26(15-24)18-33(44(32)36(47)49-37(2,3)4)29-17-27(21-42(35(29)46)23-48-13-14-50(5,6)7)34(45)41-28-19-40-43(22-28)20-25-9-11-30(38)31(39)16-25/h9-12,15-19,21-22H,8,13-14,20,23H2,1-7H3,(H,41,45)
InChIKeyHVWBYIPENUQSFG-UHFFFAOYSA-N
MW703.86 g/mol
LogP7.90
Rot. Bonds11

About tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate

tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate (PubChem CID 58117434) has the molecular formula C37H43F2N5O5Si and a molecular weight of 703.86 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate
PubChem CID58117434
Molecular FormulaC37H43F2N5O5Si
Molecular Weight703.86 g/mol
Exact Mass703.30
IUPAC Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate
SMILESCCc1ccc2c(c1)cc(-c1cc(C(=O)Nc3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C37H43F2N5O5Si/c1-8-24-10-12-32-26(15-24)18-33(44(32)36(47)49-37(2,3)4)29-17-27(21-42(35(29)46)23-48-13-14-50(5,6)7)34(45)41-28-19-40-43(22-28)20-25-9-11-30(38)31(39)16-25/h9-12,15-19,21-22H,8,13-14,20,23H2,1-7H3,(H,41,45)
InChIKeyHVWBYIPENUQSFG-UHFFFAOYSA-N
XLogP7.90
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.86
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate (CID 58117434) is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate is CCc1ccc2c(c1)cc(-c1cc(C(=O)Nc3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate?
The InChIKey is HVWBYIPENUQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N5O5Si/c1-8-24-10-12-32-26(15-24)18-33(44(32)36(47)49-37(2,3)4)29-17-27(21-42(35(29)46)23-48-13-14-50(5,6)7)34(45)41-28-19-40-43(22-28)20-25-9-11-30(38)31(39)16-25/h9-12,15-19,21-22H,8,13-14,20,23H2,1-7H3,(H,41,45).
What are the key properties of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate?
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate has a molecular weight of 703.86 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-ethylindole-1-carboxylate is sourced from PubChem (CID 58117434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).