2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile

C30H36FN9OSi — CID 91513728

IUPAC2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
SMILESCC(F)c1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N
InChIInChI=1S/C30H36FN9OSi/c1-21(31)24-6-10-34-30(26(24)15-33)38-11-7-22(17-38)27(5-9-32)40-18-23(16-37-40)28-25-8-12-39(29(25)36-19-35-28)20-41-13-14-42(2,3)4/h6,8,10,12,16,18-19,21-22,27H,5,7,11,13-14,17,20H2,1-4H3/t21?,22?,27-/m0/s1
InChIKeyCVWTZROPPOALHY-SRDVKXRDSA-N
MW585.76 g/mol
LogP5.89
Rot. Bonds11

About 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile

2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile (PubChem CID 91513728) has the molecular formula C30H36FN9OSi and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
PubChem CID91513728
Molecular FormulaC30H36FN9OSi
Molecular Weight585.76 g/mol
Exact Mass585.28
IUPAC Name2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
SMILESCC(F)c1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N
InChIInChI=1S/C30H36FN9OSi/c1-21(31)24-6-10-34-30(26(24)15-33)38-11-7-22(17-38)27(5-9-32)40-18-23(16-37-40)28-25-8-12-39(29(25)36-19-35-28)20-41-13-14-42(2,3)4/h6,8,10,12,16,18-19,21-22,27H,5,7,11,13-14,17,20H2,1-4H3/t21?,22?,27-/m0/s1
InChIKeyCVWTZROPPOALHY-SRDVKXRDSA-N
XLogP5.89
TPSA121.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[1-(8-Propyl-[1,2,4]triazolo[1,5-C]pyrimidin-7-ylmethyl)-1H-imidazol-2-YL]-nicotinonitrile
CID 11175335
7-[2-(3-Fluoro-pyridin-2-YL)-imidazol-1-ylmethyl]-2-isopropoxy-8-propyl-[1,2,4]-triazolo[1,5-C]pyrimidine
CID 11269450
6-[1-[[2-(Methoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11280682
2-[1-[[8-(3-Fluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-3-carbonitrile
CID 11337408
6-[1-[[2-(Ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11429556
2-Ethoxy-7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11440417
2-[1-[(2-Methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]pyridine-3-carbonitrile
CID 58960955
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 90292734
US10703755, Example 164
CID 132077369
US10703755, Example 246
CID 138700878
US10703755, Example 247
CID 138701007
US10703755, Example 278
CID 138701029

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile (CID 91513728) is 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile is CC(F)c1ccnc(N2CCC([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c1C#N.
What is the InChIKey of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile?
The InChIKey is CVWTZROPPOALHY-SRDVKXRDSA-N. The full InChI is InChI=1S/C30H36FN9OSi/c1-21(31)24-6-10-34-30(26(24)15-33)38-11-7-22(17-38)27(5-9-32)40-18-23(16-37-40)28-25-8-12-39(29(25)36-19-35-28)20-41-13-14-42(2,3)4/h6,8,10,12,16,18-19,21-22,27H,5,7,11,13-14,17,20H2,1-4H3/t21?,22?,27-/m0/s1.
What are the key properties of 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile?
2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile has a molecular weight of 585.76 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 91513728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).