N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C28H40FN7O2Si — CID 71279864

IUPACN-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C28H40FN7O2Si/c1-28(2,3)32-27(37)21-17-35(18-38-13-14-39(6,7)8)26-25(21)31-22(16-30-26)24-20-10-9-19(29)15-23(20)36(33-24)12-11-34(4)5/h9-10,15-17H,11-14,18H2,1-8H3,(H,32,37)
InChIKeyATZBAMOZTFERDQ-UHFFFAOYSA-N
MW553.76 g/mol
LogP4.99
Rot. Bonds10

About N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279864) has the molecular formula C28H40FN7O2Si and a molecular weight of 553.76 g/mol. Its IUPAC name is N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279864
Molecular FormulaC28H40FN7O2Si
Molecular Weight553.76 g/mol
Exact Mass553.30
IUPAC NameN-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C28H40FN7O2Si/c1-28(2,3)32-27(37)21-17-35(18-38-13-14-39(6,7)8)26-25(21)31-22(16-30-26)24-20-10-9-19(29)15-23(20)36(33-24)12-11-34(4)5/h9-10,15-17H,11-14,18H2,1-8H3,(H,32,37)
InChIKeyATZBAMOZTFERDQ-UHFFFAOYSA-N
XLogP4.99
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.76
LogP ≤ 54.99
H-Bond Donors ≤ 51
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 N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279864) is N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)C)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.
What is the InChIKey of N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ATZBAMOZTFERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN7O2Si/c1-28(2,3)32-27(37)21-17-35(18-38-13-14-39(6,7)8)26-25(21)31-22(16-30-26)24-20-10-9-19(29)15-23(20)36(33-24)12-11-34(4)5/h9-10,15-17H,11-14,18H2,1-8H3,(H,32,37).
What are the key properties of N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 553.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).