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

C30H41F2N7O5Si — CID 71279450

IUPAC3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid
SMILESCN(CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21)C(=O)O
InChIInChI=1S/C30H41F2N7O5Si/c1-30(2,3)35-27(40)21-17-38(18-43-13-14-45(5,6)7)26-25(21)34-22(16-33-26)24-20-15-19(44-28(31)32)9-10-23(20)39(36-24)12-8-11-37(4)29(41)42/h9-10,15-17,28H,8,11-14,18H2,1-7H3,(H,35,40)(H,41,42)
InChIKeyKINKLSICAHVBNV-UHFFFAOYSA-N
MW645.78 g/mol
LogP5.89
Rot. Bonds13

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

3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid (PubChem CID 71279450) has the molecular formula C30H41F2N7O5Si and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid
PubChem CID71279450
Molecular FormulaC30H41F2N7O5Si
Molecular Weight645.78 g/mol
Exact Mass645.29
IUPAC Name3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid
SMILESCN(CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21)C(=O)O
InChIInChI=1S/C30H41F2N7O5Si/c1-30(2,3)35-27(40)21-17-38(18-43-13-14-45(5,6)7)26-25(21)34-22(16-33-26)24-20-15-19(44-28(31)32)9-10-23(20)39(36-24)12-8-11-37(4)29(41)42/h9-10,15-17,28H,8,11-14,18H2,1-7H3,(H,35,40)(H,41,42)
InChIKeyKINKLSICAHVBNV-UHFFFAOYSA-N
XLogP5.89
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.89
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 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid?
The IUPAC name of 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid (CID 71279450) is 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid?
The canonical SMILES for 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid is CN(CCCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2cc(OC(F)F)ccc21)C(=O)O.
What is the InChIKey of 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid?
The InChIKey is KINKLSICAHVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N7O5Si/c1-30(2,3)35-27(40)21-17-38(18-43-13-14-45(5,6)7)26-25(21)34-22(16-33-26)24-20-15-19(44-28(31)32)9-10-23(20)39(36-24)12-8-11-37(4)29(41)42/h9-10,15-17,28H,8,11-14,18H2,1-7H3,(H,35,40)(H,41,42).
What are the key properties of 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid?
3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid has a molecular weight of 645.78 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]propyl-methylcarbamic acid is sourced from PubChem (CID 71279450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).