N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C46H50F8N12O3Si — CID 158088858

IUPACN-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12.CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12
InChIInChI=1S/C26H32F4N6O2Si.C20H18F4N6O/c1-25(2,3)33-24(37)18-13-35(15-38-9-10-39(4,5)6)23-22(18)32-19(12-31-23)21-17-8-7-16(27)11-20(17)36(34-21)14-26(28,29)30;1-19(2,3)28-18(31)12-7-25-17-16(12)27-13(8-26-17)15-11-5-4-10(21)6-14(11)30(29-15)9-20(22,23)24/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,33,37);4-8H,9H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyFNVQYAXTDHNVEJ-UHFFFAOYSA-N
MW999.06 g/mol
LogP10.19
Rot. Bonds11

About N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158088858) has the molecular formula C46H50F8N12O3Si and a molecular weight of 999.06 g/mol. Its IUPAC name is N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID158088858
Molecular FormulaC46H50F8N12O3Si
Molecular Weight999.06 g/mol
Exact Mass998.38
IUPAC NameN-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12.CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12
InChIInChI=1S/C26H32F4N6O2Si.C20H18F4N6O/c1-25(2,3)33-24(37)18-13-35(15-38-9-10-39(4,5)6)23-22(18)32-19(12-31-23)21-17-8-7-16(27)11-20(17)36(34-21)14-26(28,29)30;1-19(2,3)28-18(31)12-7-25-17-16(12)27-13(8-26-17)15-11-5-4-10(21)6-14(11)30(29-15)9-20(22,23)24/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,33,37);4-8H,9H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyFNVQYAXTDHNVEJ-UHFFFAOYSA-N
XLogP10.19
TPSA175.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.06
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158088858) is N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12.CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC(F)(F)F)c4cc(F)ccc34)nc12.
What is the InChIKey of N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is FNVQYAXTDHNVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N6O2Si.C20H18F4N6O/c1-25(2,3)33-24(37)18-13-35(15-38-9-10-39(4,5)6)23-22(18)32-19(12-31-23)21-17-8-7-16(27)11-20(17)36(34-21)14-26(28,29)30;1-19(2,3)28-18(31)12-7-25-17-16(12)27-13(8-26-17)15-11-5-4-10(21)6-14(11)30(29-15)9-20(22,23)24/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,33,37);4-8H,9H2,1-3H3,(H,25,26)(H,28,31).
What are the key properties of N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 999.06 g/mol, XLogP of 10.19, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-tert-butyl-2-[6-fluoro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158088858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).