2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

C25H27F2N3O3Si — CID 165391720

IUPAC2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1F
InChIInChI=1S/C25H27F2N3O3Si/c1-15-5-6-18(22(27)21(15)26)23-19(25(31)32)13-20(30(23)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyDLOSCJXZPUSIOF-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.30
Rot. Bonds8

About 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391720) has the molecular formula C25H27F2N3O3Si and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165391720
Molecular FormulaC25H27F2N3O3Si
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1F
InChIInChI=1S/C25H27F2N3O3Si/c1-15-5-6-18(22(27)21(15)26)23-19(25(31)32)13-20(30(23)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32)
InChIKeyDLOSCJXZPUSIOF-UHFFFAOYSA-N
XLogP6.30
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[4-(hydroxymethyl)-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599506
Ethyl 4-{2-fluoro-5-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599508
ethyl 4-[4-fluoro-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629874
ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928595
ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928597
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
2-cyclopentyl-4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 145963643
4-[2-[3-(diethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
CID 162661255
ethyl 4-(3-amino-4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598970
4-(2-Fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 71598973
4-(3-Fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 71598974

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391720) is 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1ccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is DLOSCJXZPUSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3Si/c1-15-5-6-18(22(27)21(15)26)23-19(25(31)32)13-20(30(23)14-33-11-12-34(2,3)4)16-7-9-28-24-17(16)8-10-29-24/h5-10,13H,11-12,14H2,1-4H3,(H,28,29)(H,31,32).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).