2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C37H47F2N7O4Si — CID 71279606

IUPAC2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CN(Cc5ccccc5)CCO4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C37H47F2N7O4Si/c1-37(2,3)42-35(47)29-23-45(24-48-16-17-51(4,5)6)34-33(29)41-30(19-40-34)32-28-18-26(50-36(38)39)12-13-31(28)46(43-32)22-27-21-44(14-15-49-27)20-25-10-8-7-9-11-25/h7-13,18-19,23,27,36H,14-17,20-22,24H2,1-6H3,(H,42,47)
InChIKeyOWZRBVVZNONUSJ-UHFFFAOYSA-N
MW719.91 g/mol
LogP6.79
Rot. Bonds13

About 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279606) has the molecular formula C37H47F2N7O4Si and a molecular weight of 719.91 g/mol. Its IUPAC name is 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279606
Molecular FormulaC37H47F2N7O4Si
Molecular Weight719.91 g/mol
Exact Mass719.34
IUPAC Name2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CN(Cc5ccccc5)CCO4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C37H47F2N7O4Si/c1-37(2,3)42-35(47)29-23-45(24-48-16-17-51(4,5)6)34-33(29)41-30(19-40-34)32-28-18-26(50-36(38)39)12-13-31(28)46(43-32)22-27-21-44(14-15-49-27)20-25-10-8-7-9-11-25/h7-13,18-19,23,27,36H,14-17,20-22,24H2,1-6H3,(H,42,47)
InChIKeyOWZRBVVZNONUSJ-UHFFFAOYSA-N
XLogP6.79
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 56.79
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 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279606) is 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CN(Cc5ccccc5)CCO4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is OWZRBVVZNONUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F2N7O4Si/c1-37(2,3)42-35(47)29-23-45(24-48-16-17-51(4,5)6)34-33(29)41-30(19-40-34)32-28-18-26(50-36(38)39)12-13-31(28)46(43-32)22-27-21-44(14-15-49-27)20-25-10-8-7-9-11-25/h7-13,18-19,23,27,36H,14-17,20-22,24H2,1-6H3,(H,42,47).
What are the key properties of 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 719.91 g/mol, XLogP of 6.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-N-tert-butyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).