N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C47H53FN6O3Si — CID 71279489

IUPACN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C47H53FN6O3Si/c1-32(55)26-27-54-40-28-36(48)24-25-37(40)41(52-54)39-29-49-43-42(50-39)38(44(56)51-46(5,6)31-57-58(7,8)45(2,3)4)30-53(43)47(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-25,28-30,32,55H,26-27,31H2,1-8H3,(H,51,56)
InChIKeyKHXBXDWGNAAWAF-UHFFFAOYSA-N
MW797.06 g/mol
LogP9.73
Rot. Bonds13

About N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279489) has the molecular formula C47H53FN6O3Si and a molecular weight of 797.06 g/mol. Its IUPAC name is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279489
Molecular FormulaC47H53FN6O3Si
Molecular Weight797.06 g/mol
Exact Mass796.39
IUPAC NameN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C47H53FN6O3Si/c1-32(55)26-27-54-40-28-36(48)24-25-37(40)41(52-54)39-29-49-43-42(50-39)38(44(56)51-46(5,6)31-57-58(7,8)45(2,3)4)30-53(43)47(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-25,28-30,32,55H,26-27,31H2,1-8H3,(H,51,56)
InChIKeyKHXBXDWGNAAWAF-UHFFFAOYSA-N
XLogP9.73
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.06
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279489) is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is CC(O)CCn1nc(-c2cnc3c(n2)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(F)cc21.
What is the InChIKey of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KHXBXDWGNAAWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53FN6O3Si/c1-32(55)26-27-54-40-28-36(48)24-25-37(40)41(52-54)39-29-49-43-42(50-39)38(44(56)51-46(5,6)31-57-58(7,8)45(2,3)4)30-53(43)47(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35/h9-25,28-30,32,55H,26-27,31H2,1-8H3,(H,51,56).
What are the key properties of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 797.06 g/mol, XLogP of 9.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-fluoro-1-(3-hydroxybutyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).