3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile

C28H32F2N10OSi — CID 68775174

IUPAC3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(C(F)F)nc5C#N)C4)c3)ncnc21
InChIInChI=1S/C28H32F2N10OSi/c1-42(2,3)11-10-41-18-39-9-6-21-25(34-17-35-27(21)39)20-13-36-40(16-20)24(4-7-31)19-5-8-38(15-19)28-22(12-32)37-23(14-33-28)26(29)30/h6,9,13-14,16-17,19,24,26H,4-5,8,10-11,15,18H2,1-3H3/t19-,24-/m0/s1
InChIKeyJMOQWTFSVRYYNM-CYFREDJKSA-N
MW590.72 g/mol
LogP5.19
Rot. Bonds11

About 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile

3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile (PubChem CID 68775174) has the molecular formula C28H32F2N10OSi and a molecular weight of 590.72 g/mol. Its IUPAC name is 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile
PubChem CID68775174
Molecular FormulaC28H32F2N10OSi
Molecular Weight590.72 g/mol
Exact Mass590.25
IUPAC Name3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(C(F)F)nc5C#N)C4)c3)ncnc21
InChIInChI=1S/C28H32F2N10OSi/c1-42(2,3)11-10-41-18-39-9-6-21-25(34-17-35-27(21)39)20-13-36-40(16-20)24(4-7-31)19-5-8-38(15-19)28-22(12-32)37-23(14-33-28)26(29)30/h6,9,13-14,16-17,19,24,26H,4-5,8,10-11,15,18H2,1-3H3/t19-,24-/m0/s1
InChIKeyJMOQWTFSVRYYNM-CYFREDJKSA-N
XLogP5.19
TPSA134.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile (CID 68775174) is 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(C(F)F)nc5C#N)C4)c3)ncnc21.
What is the InChIKey of 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile?
The InChIKey is JMOQWTFSVRYYNM-CYFREDJKSA-N. The full InChI is InChI=1S/C28H32F2N10OSi/c1-42(2,3)11-10-41-18-39-9-6-21-25(34-17-35-27(21)39)20-13-36-40(16-20)24(4-7-31)19-5-8-38(15-19)28-22(12-32)37-23(14-33-28)26(29)30/h6,9,13-14,16-17,19,24,26H,4-5,8,10-11,15,18H2,1-3H3/t19-,24-/m0/s1.
What are the key properties of 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile?
3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile has a molecular weight of 590.72 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(difluoromethyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 68775174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).