2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C24H30ClFN6O3Si — CID 71280077

IUPAC2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2c(F)cc(Cl)cc21
InChIInChI=1S/C24H30ClFN6O3Si/c1-30(2)6-7-32-19-11-15(25)10-17(26)20(19)22(29-32)18-12-27-23-21(28-18)16(24(33)34)13-31(23)14-35-8-9-36(3,4)5/h10-13H,6-9,14H2,1-5H3,(H,33,34)
InChIKeyGHRZPLLBRCYCOU-UHFFFAOYSA-N
MW533.08 g/mol
LogP4.81
Rot. Bonds10

About 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71280077) has the molecular formula C24H30ClFN6O3Si and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71280077
Molecular FormulaC24H30ClFN6O3Si
Molecular Weight533.08 g/mol
Exact Mass532.18
IUPAC Name2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2c(F)cc(Cl)cc21
InChIInChI=1S/C24H30ClFN6O3Si/c1-30(2)6-7-32-19-11-15(25)10-17(26)20(19)22(29-32)18-12-27-23-21(28-18)16(24(33)34)13-31(23)14-35-8-9-36(3,4)5/h10-13H,6-9,14H2,1-5H3,(H,33,34)
InChIKeyGHRZPLLBRCYCOU-UHFFFAOYSA-N
XLogP4.81
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71280077) is 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is CN(C)CCn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2c(F)cc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is GHRZPLLBRCYCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O3Si/c1-30(2)6-7-32-19-11-15(25)10-17(26)20(19)22(29-32)18-12-27-23-21(28-18)16(24(33)34)13-31(23)14-35-8-9-36(3,4)5/h10-13H,6-9,14H2,1-5H3,(H,33,34).
What are the key properties of 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 533.08 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[2-(dimethylamino)ethyl]-4-fluoroindazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71280077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).