4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile

C20H29BrFN5OSi — CID 177245895

IUPAC4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile
SMILESCN1CCC(Nc2ncc3c(c(F)c(C#N)n3COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C20H29BrFN5OSi/c1-26-7-5-14(6-8-26)25-20-18(21)17-16(12-24-20)27(15(11-23)19(17)22)13-28-9-10-29(2,3)4/h12,14H,5-10,13H2,1-4H3,(H,24,25)
InChIKeyWWXDOVXAKLDTIA-UHFFFAOYSA-N
MW482.47 g/mol
LogP4.63
Rot. Bonds7

About 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile

4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile (PubChem CID 177245895) has the molecular formula C20H29BrFN5OSi and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile
PubChem CID177245895
Molecular FormulaC20H29BrFN5OSi
Molecular Weight482.47 g/mol
Exact Mass481.13
IUPAC Name4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile
SMILESCN1CCC(Nc2ncc3c(c(F)c(C#N)n3COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C20H29BrFN5OSi/c1-26-7-5-14(6-8-26)25-20-18(21)17-16(12-24-20)27(15(11-23)19(17)22)13-28-9-10-29(2,3)4/h12,14H,5-10,13H2,1-4H3,(H,24,25)
InChIKeyWWXDOVXAKLDTIA-UHFFFAOYSA-N
XLogP4.63
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile (CID 177245895) is 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile is CN1CCC(Nc2ncc3c(c(F)c(C#N)n3COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is WWXDOVXAKLDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFN5OSi/c1-26-7-5-14(6-8-26)25-20-18(21)17-16(12-24-20)27(15(11-23)19(17)22)13-28-9-10-29(2,3)4/h12,14H,5-10,13H2,1-4H3,(H,24,25).
What are the key properties of 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile?
4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 482.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-5-[(1-methylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 177245895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).