2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C72H74F2N12O5Si2 — CID 157216615

IUPAC2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21.C[Si](C)(C)CCOCn1cc(C=O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C36H37FN6O3Si.C36H37FN6O2Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-46(2,3)17-16-45-24-42-20-27(23-44)33-36(42)38-19-31(39-33)34-30-15-14-28(37)18-32(30)43(40-34)29-21-41(22-29)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45);4-15,18-20,23,29,35H,16-17,21-22,24H2,1-3H3
InChIKeyASMMTVUAMCWZHY-UHFFFAOYSA-N
MW1281.63 g/mol
LogP14.60
Rot. Bonds22

About 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 157216615) has the molecular formula C72H74F2N12O5Si2 and a molecular weight of 1281.63 g/mol. Its IUPAC name is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID157216615
Molecular FormulaC72H74F2N12O5Si2
Molecular Weight1281.63 g/mol
Exact Mass1280.54
IUPAC Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21.C[Si](C)(C)CCOCn1cc(C=O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21
InChIInChI=1S/C36H37FN6O3Si.C36H37FN6O2Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-46(2,3)17-16-45-24-42-20-27(23-44)33-36(42)38-19-31(39-33)34-30-15-14-28(37)18-32(30)43(40-34)29-21-41(22-29)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45);4-15,18-20,23,29,35H,16-17,21-22,24H2,1-3H3
InChIKeyASMMTVUAMCWZHY-UHFFFAOYSA-N
XLogP14.60
TPSA176.37 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.63
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

2-(5,6-Difluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279589
2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279620
2-(4,6-difluoro-1-methyl-1H-indazol-3-yl)-5-(2-trimethylsilanylethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279701
2-[1-(1-benzhydryl-azetidin-3-yl)-6-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279858
2-[6-Fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279879
2-[6-Fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279962
2-[6-fluoro-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280095
2-(1-((1-(tert-Butoxycarbonyl)azetidin-3-yl)methyl)-6-fluoro-1H-indazol-3-yl)-5-((2-(trimethylsilyl)ethoxy)methyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280170
2-(6-fluoro-1-oxetan-3-yl-1H-indazol-3-yl)-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280187
2-[1-(1-tert-butoxycarbonyl-piperidin-4-yl)-6-fluoro-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280255
2-[6-Fluoro-1-[(6-morpholin-4-yl-3-pyridinyl)methyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280268
2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5-(pivaloyloxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280409

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 157216615) is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is C[Si](C)(C)CCOCn1cc(C(=O)O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21.C[Si](C)(C)CCOCn1cc(C=O)c2nc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)cnc21.
What is the InChIKey of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is ASMMTVUAMCWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3Si.C36H37FN6O2Si/c1-47(2,3)17-16-46-23-42-22-29(36(44)45)33-35(42)38-19-30(39-33)32-28-15-14-26(37)18-31(28)43(40-32)27-20-41(21-27)34(24-10-6-4-7-11-24)25-12-8-5-9-13-25;1-46(2,3)17-16-45-24-42-20-27(23-44)33-36(42)38-19-31(39-33)34-30-15-14-28(37)18-32(30)43(40-34)29-21-41(22-29)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,18-19,22,27,34H,16-17,20-21,23H2,1-3H3,(H,44,45);4-15,18-20,23,29,35H,16-17,21-22,24H2,1-3H3.
What are the key properties of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 1281.63 g/mol, XLogP of 14.60, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 157216615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).