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

C25H28FN3O3Si — CID 165392032

IUPAC2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(F)ccc1-c1c(C(=O)O)cc(-c2ccnc3[nH]ccc23)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H28FN3O3Si/c1-16-13-17(26)5-6-18(16)23-21(25(30)31)14-22(29(23)15-32-11-12-33(2,3)4)19-7-9-27-24-20(19)8-10-28-24/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYHLRKPKHBREDMN-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.16
Rot. Bonds8

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

2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165392032) has the molecular formula C25H28FN3O3Si and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID165392032
Molecular FormulaC25H28FN3O3Si
Molecular Weight465.60 g/mol
Exact Mass465.19
IUPAC Name2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESCc1cc(F)ccc1-c1c(C(=O)O)cc(-c2ccnc3[nH]ccc23)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H28FN3O3Si/c1-16-13-17(26)5-6-18(16)23-21(25(30)31)14-22(29(23)15-32-11-12-33(2,3)4)19-7-9-27-24-20(19)8-10-28-24/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYHLRKPKHBREDMN-UHFFFAOYSA-N
XLogP6.16
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.16
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

2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 171744199
2-(3,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391916
2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391919
2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391952
2-(2-fluoro-4-methylphenyl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391801
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 170649361
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-chloro-4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylate
CID 165391816
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576
4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide
CID 165391818
1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazole-3-carboxylic acid
CID 122558338
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
4-[5-(4-fluorophenyl)-3-(3-methoxypropyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552481

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165392032) is 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1cc(F)ccc1-c1c(C(=O)O)cc(-c2ccnc3[nH]ccc23)n1COCC[Si](C)(C)C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is YHLRKPKHBREDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3Si/c1-16-13-17(26)5-6-18(16)23-21(25(30)31)14-22(29(23)15-32-11-12-33(2,3)4)19-7-9-27-24-20(19)8-10-28-24/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165392032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).