N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

C50H59N7O3Si — CID 71280346

IUPACN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc2c(-c3cnc4c(n3)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn(CCN3CCOCC3)c2c1
InChIInChI=1S/C50H59N7O3Si/c1-36-24-25-40-43(32-36)57(27-26-55-28-30-59-31-29-55)54-44(40)42-33-51-46-45(52-42)41(47(58)53-49(5,6)35-60-61(7,8)48(2,3)4)34-56(46)50(37-18-12-9-13-19-37,38-20-14-10-15-21-38)39-22-16-11-17-23-39/h9-25,32-34H,26-31,35H2,1-8H3,(H,53,58)
InChIKeyPUXXAIBZAXLJNH-UHFFFAOYSA-N
MW834.15 g/mol
LogP9.46
Rot. Bonds13

About N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide

N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280346) has the molecular formula C50H59N7O3Si and a molecular weight of 834.15 g/mol. Its IUPAC name is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)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-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71280346
Molecular FormulaC50H59N7O3Si
Molecular Weight834.15 g/mol
Exact Mass833.44
IUPAC NameN-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc2c(-c3cnc4c(n3)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn(CCN3CCOCC3)c2c1
InChIInChI=1S/C50H59N7O3Si/c1-36-24-25-40-43(32-36)57(27-26-55-28-30-59-31-29-55)54-44(40)42-33-51-46-45(52-42)41(47(58)53-49(5,6)35-60-61(7,8)48(2,3)4)34-56(46)50(37-18-12-9-13-19-37,38-20-14-10-15-21-38)39-22-16-11-17-23-39/h9-25,32-34H,26-31,35H2,1-8H3,(H,53,58)
InChIKeyPUXXAIBZAXLJNH-UHFFFAOYSA-N
XLogP9.46
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.15
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methyl-1-(2-morpholin-4-ylethyl)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-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280346) is N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)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-methyl-1-(2-morpholin-4-ylethyl)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-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc2c(-c3cnc4c(n3)c(C(=O)NC(C)(C)CO[Si](C)(C)C(C)(C)C)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)nn(CCN3CCOCC3)c2c1.
What is the InChIKey of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is PUXXAIBZAXLJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59N7O3Si/c1-36-24-25-40-43(32-36)57(27-26-55-28-30-59-31-29-55)54-44(40)42-33-51-46-45(52-42)41(47(58)53-49(5,6)35-60-61(7,8)48(2,3)4)34-56(46)50(37-18-12-9-13-19-37,38-20-14-10-15-21-38)39-22-16-11-17-23-39/h9-25,32-34H,26-31,35H2,1-8H3,(H,53,58).
What are the key properties of N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[6-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 834.15 g/mol, XLogP of 9.46, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-tritylpyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).