3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid

C30H40FN7O4Si — CID 71279675

IUPAC3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCC4CN(C(=O)O)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C30H40FN7O4Si/c1-30(2,3)34-28(39)22-17-37(18-42-11-12-43(4,5)6)27-26(22)33-23(14-32-27)25-21-8-7-20(31)13-24(21)38(35-25)10-9-19-15-36(16-19)29(40)41/h7-8,13-14,17,19H,9-12,15-16,18H2,1-6H3,(H,34,39)(H,40,41)
InChIKeyJRWQHBVDYPSYSJ-UHFFFAOYSA-N
MW609.78 g/mol
LogP5.43
Rot. Bonds10

About 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid

3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid (PubChem CID 71279675) has the molecular formula C30H40FN7O4Si and a molecular weight of 609.78 g/mol. Its IUPAC name is 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid
PubChem CID71279675
Molecular FormulaC30H40FN7O4Si
Molecular Weight609.78 g/mol
Exact Mass609.29
IUPAC Name3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCC4CN(C(=O)O)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C30H40FN7O4Si/c1-30(2,3)34-28(39)22-17-37(18-42-11-12-43(4,5)6)27-26(22)33-23(14-32-27)25-21-8-7-20(31)13-24(21)38(35-25)10-9-19-15-36(16-19)29(40)41/h7-8,13-14,17,19H,9-12,15-16,18H2,1-6H3,(H,34,39)(H,40,41)
InChIKeyJRWQHBVDYPSYSJ-UHFFFAOYSA-N
XLogP5.43
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid (CID 71279675) is 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCC4CN(C(=O)O)C4)c4cc(F)ccc34)nc12.
What is the InChIKey of 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid?
The InChIKey is JRWQHBVDYPSYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O4Si/c1-30(2,3)34-28(39)22-17-37(18-42-11-12-43(4,5)6)27-26(22)33-23(14-32-27)25-21-8-7-20(31)13-24(21)38(35-25)10-9-19-15-36(16-19)29(40)41/h7-8,13-14,17,19H,9-12,15-16,18H2,1-6H3,(H,34,39)(H,40,41).
What are the key properties of 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid?
3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid has a molecular weight of 609.78 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-6-fluoroindazol-1-yl]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 71279675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).