3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile

C30H36FN5OSi — CID 89411402

IUPAC3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC=C1C=CN(C2CCN(Cc3ccc(C#N)cc3F)CC2)c2c1cnc1c2ccn1COCC[Si](C)(C)C
InChIInChI=1S/C30H36FN5OSi/c1-22-7-14-36(25-8-11-34(12-9-25)20-24-6-5-23(18-32)17-28(24)31)29-26-10-13-35(30(26)33-19-27(22)29)21-37-15-16-38(2,3)4/h5-7,10,13-14,17,19,25H,1,8-9,11-12,15-16,20-21H2,2-4H3
InChIKeyQQPUIWYNTPSASN-UHFFFAOYSA-N
MW529.74 g/mol
LogP6.37
Rot. Bonds8

About 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile

3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 89411402) has the molecular formula C30H36FN5OSi and a molecular weight of 529.74 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID89411402
Molecular FormulaC30H36FN5OSi
Molecular Weight529.74 g/mol
Exact Mass529.27
IUPAC Name3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC=C1C=CN(C2CCN(Cc3ccc(C#N)cc3F)CC2)c2c1cnc1c2ccn1COCC[Si](C)(C)C
InChIInChI=1S/C30H36FN5OSi/c1-22-7-14-36(25-8-11-34(12-9-25)20-24-6-5-23(18-32)17-28(24)31)29-26-10-13-35(30(26)33-19-27(22)29)21-37-15-16-38(2,3)4/h5-7,10,13-14,17,19,25H,1,8-9,11-12,15-16,20-21H2,2-4H3
InChIKeyQQPUIWYNTPSASN-UHFFFAOYSA-N
XLogP6.37
TPSA57.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 56.37
H-Bond Donors ≤ 50
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 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 89411402) is 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile is C=C1C=CN(C2CCN(Cc3ccc(C#N)cc3F)CC2)c2c1cnc1c2ccn1COCC[Si](C)(C)C.
What is the InChIKey of 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QQPUIWYNTPSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5OSi/c1-22-7-14-36(25-8-11-34(12-9-25)20-24-6-5-23(18-32)17-28(24)31)29-26-10-13-35(30(26)33-19-27(22)29)21-37-15-16-38(2,3)4/h5-7,10,13-14,17,19,25H,1,8-9,11-12,15-16,20-21H2,2-4H3.
What are the key properties of 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 529.74 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[4-methylidene-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 89411402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).