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

C24H25F2N3O3Si — CID 171744199

IUPAC2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3Si/c1-33(2,3)11-10-32-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(24(30)31)22(29)18-5-4-15(25)12-20(18)26/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyCJJRCHNTJWCJRA-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.99
Rot. Bonds8

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

2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 171744199) has the molecular formula C24H25F2N3O3Si and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
PubChem CID171744199
Molecular FormulaC24H25F2N3O3Si
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3O3Si/c1-33(2,3)11-10-32-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(24(30)31)22(29)18-5-4-15(25)12-20(18)26/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyCJJRCHNTJWCJRA-UHFFFAOYSA-N
XLogP5.99
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.99
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-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165392032
2-(3,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391916
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-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-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
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
4-[5-(4-fluorophenyl)-3-(3-methoxypropyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552481
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
3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
CID 139552383

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 171744199) is 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is CJJRCHNTJWCJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3Si/c1-33(2,3)11-10-32-14-29-21(16-6-8-27-23-17(16)7-9-28-23)13-19(24(30)31)22(29)18-5-4-15(25)12-20(18)26/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 171744199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).