3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile

C29H33FN8OSi — CID 66820990

IUPAC3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5cccc(C#N)c5C#N)C4)c3)ncnc21
InChIInChI=1S/C29H33FN8OSi/c1-40(2,3)12-11-39-20-37-10-8-24-28(33-19-34-29(24)37)23-16-35-38(18-23)27(13-30)22-7-9-36(17-22)26-6-4-5-21(14-31)25(26)15-32/h4-6,8,10,16,18-19,22,27H,7,9,11-13,17,20H2,1-3H3/t22-,27?/m0/s1
InChIKeyGFBSWZHPBLZUFI-YMQLSTQVSA-N
MW556.72 g/mol
LogP5.39
Rot. Bonds10

About 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile

3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile (PubChem CID 66820990) has the molecular formula C29H33FN8OSi and a molecular weight of 556.72 g/mol. Its IUPAC name is 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
PubChem CID66820990
Molecular FormulaC29H33FN8OSi
Molecular Weight556.72 g/mol
Exact Mass556.25
IUPAC Name3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5cccc(C#N)c5C#N)C4)c3)ncnc21
InChIInChI=1S/C29H33FN8OSi/c1-40(2,3)12-11-39-20-37-10-8-24-28(33-19-34-29(24)37)23-16-35-38(18-23)27(13-30)22-7-9-36(17-22)26-6-4-5-21(14-31)25(26)15-32/h4-6,8,10,16,18-19,22,27H,7,9,11-13,17,20H2,1-3H3/t22-,27?/m0/s1
InChIKeyGFBSWZHPBLZUFI-YMQLSTQVSA-N
XLogP5.39
TPSA108.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile (CID 66820990) is 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5cccc(C#N)c5C#N)C4)c3)ncnc21.
What is the InChIKey of 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
The InChIKey is GFBSWZHPBLZUFI-YMQLSTQVSA-N. The full InChI is InChI=1S/C29H33FN8OSi/c1-40(2,3)12-11-39-20-37-10-8-24-28(33-19-34-29(24)37)23-16-35-38(18-23)27(13-30)22-7-9-36(17-22)26-6-4-5-21(14-31)25(26)15-32/h4-6,8,10,16,18-19,22,27H,7,9,11-13,17,20H2,1-3H3/t22-,27?/m0/s1.
What are the key properties of 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile?
3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile has a molecular weight of 556.72 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 66820990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).