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

C28H33FN4O2Si — CID 165391952

IUPAC2-(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
SMILESC=C(C)c1c(C(N)=O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C28H33FN4O2Si/c1-17(2)23-24(27(30)34)26(21-8-7-18(3)15-22(21)29)33(16-35-13-14-36(4,5)6)25(23)19-9-11-31-28-20(19)10-12-32-28/h7-12,15H,1,13-14,16H2,2-6H3,(H2,30,34)(H,31,32)
InChIKeyPJRPUPJHJSPPAL-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.59
Rot. Bonds9

About 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

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 (PubChem CID 165391952) has the molecular formula C28H33FN4O2Si and a molecular weight of 504.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID165391952
Molecular FormulaC28H33FN4O2Si
Molecular Weight504.68 g/mol
Exact Mass504.24
IUPAC Name2-(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
SMILESC=C(C)c1c(C(N)=O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C28H33FN4O2Si/c1-17(2)23-24(27(30)34)26(21-8-7-18(3)15-22(21)29)33(16-35-13-14-36(4,5)6)25(23)19-9-11-31-28-20(19)10-12-32-28/h7-12,15H,1,13-14,16H2,2-6H3,(H2,30,34)(H,31,32)
InChIKeyPJRPUPJHJSPPAL-UHFFFAOYSA-N
XLogP6.59
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.59
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-fluoro-4-methylphenyl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391801
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
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-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165392032
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 170649361
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)-N-(2-morpholin-4-ylethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxamide
CID 165391729
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
4-bromo-5-fluoro-2-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 170781316
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
CID 57482985
3-[4-(1H-indol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]benzenesulfonamide
CID 67330613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1c(C(N)=O)c(-c2ccc(C)cc2F)n(COCC[Si](C)(C)C)c1-c1ccnc2[nH]ccc12.
What is the InChIKey of 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?
The InChIKey is PJRPUPJHJSPPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2Si/c1-17(2)23-24(27(30)34)26(21-8-7-18(3)15-22(21)29)33(16-35-13-14-36(4,5)6)25(23)19-9-11-31-28-20(19)10-12-32-28/h7-12,15H,1,13-14,16H2,2-6H3,(H2,30,34)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 504.68 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165391952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).