4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid

C29H38F2N6O5Si — CID 71279449

IUPAC4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCC(=O)O)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C29H38F2N6O5Si/c1-29(2,3)34-27(40)20-16-36(17-41-12-13-43(4,5)6)26-25(20)33-21(15-32-26)24-19-14-18(42-28(30)31)9-10-22(19)37(35-24)11-7-8-23(38)39/h9-10,14-16,28H,7-8,11-13,17H2,1-6H3,(H,34,40)(H,38,39)
InChIKeyAKKLMCPNAXPETP-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.75
Rot. Bonds13

About 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid

4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid (PubChem CID 71279449) has the molecular formula C29H38F2N6O5Si and a molecular weight of 616.74 g/mol. Its IUPAC name is 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid
PubChem CID71279449
Molecular FormulaC29H38F2N6O5Si
Molecular Weight616.74 g/mol
Exact Mass616.26
IUPAC Name4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCC(=O)O)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C29H38F2N6O5Si/c1-29(2,3)34-27(40)20-16-36(17-41-12-13-43(4,5)6)26-25(20)33-21(15-32-26)24-19-14-18(42-28(30)31)9-10-22(19)37(35-24)11-7-8-23(38)39/h9-10,14-16,28H,7-8,11-13,17H2,1-6H3,(H,34,40)(H,38,39)
InChIKeyAKKLMCPNAXPETP-UHFFFAOYSA-N
XLogP5.75
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.75
H-Bond Donors ≤ 52
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 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid (CID 71279449) is 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCCC(=O)O)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid?
The InChIKey is AKKLMCPNAXPETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O5Si/c1-29(2,3)34-27(40)20-16-36(17-41-12-13-43(4,5)6)26-25(20)33-21(15-32-26)24-19-14-18(42-28(30)31)9-10-22(19)37(35-24)11-7-8-23(38)39/h9-10,14-16,28H,7-8,11-13,17H2,1-6H3,(H,34,40)(H,38,39).
What are the key properties of 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid?
4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid has a molecular weight of 616.74 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoic acid is sourced from PubChem (CID 71279449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).