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

C30H40F2N6O5Si — CID 71279688

IUPACmethyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate
SMILESCOC(=O)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21
InChIInChI=1S/C30H40F2N6O5Si/c1-30(2,3)35-28(40)21-17-37(18-42-13-14-44(5,6)7)27-26(21)34-22(16-33-27)25-20-15-19(43-29(31)32)10-11-23(20)38(36-25)12-8-9-24(39)41-4/h10-11,15-17,29H,8-9,12-14,18H2,1-7H3,(H,35,40)
InChIKeyCBIYGYWSUXXWGC-UHFFFAOYSA-N
MW630.77 g/mol
LogP5.84
Rot. Bonds13

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

methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate (PubChem CID 71279688) has the molecular formula C30H40F2N6O5Si and a molecular weight of 630.77 g/mol. Its IUPAC name is methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate
PubChem CID71279688
Molecular FormulaC30H40F2N6O5Si
Molecular Weight630.77 g/mol
Exact Mass630.28
IUPAC Namemethyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate
SMILESCOC(=O)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21
InChIInChI=1S/C30H40F2N6O5Si/c1-30(2,3)35-28(40)21-17-37(18-42-13-14-44(5,6)7)27-26(21)34-22(16-33-27)25-20-15-19(43-29(31)32)10-11-23(20)38(36-25)12-8-9-24(39)41-4/h10-11,15-17,29H,8-9,12-14,18H2,1-7H3,(H,35,40)
InChIKeyCBIYGYWSUXXWGC-UHFFFAOYSA-N
XLogP5.84
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate (CID 71279688) is methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate is COC(=O)CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21.
What is the InChIKey of methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate?
The InChIKey is CBIYGYWSUXXWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O5Si/c1-30(2,3)35-28(40)21-17-37(18-42-13-14-44(5,6)7)27-26(21)34-22(16-33-27)25-20-15-19(43-29(31)32)10-11-23(20)38(36-25)12-8-9-24(39)41-4/h10-11,15-17,29H,8-9,12-14,18H2,1-7H3,(H,35,40).
What are the key properties of methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate?
methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate has a molecular weight of 630.77 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]butanoate is sourced from PubChem (CID 71279688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).