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-(2,2-difluoroethyl)pyrazine-2-carbonitrile

C29H34F2N10OSi — CID 68776313

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-(2,2-difluoroethyl)pyrazine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(CC(F)F)nc5C#N)C4)c3)ncnc21
InChIInChI=1S/C29H34F2N10OSi/c1-43(2,3)11-10-42-19-40-9-6-23-27(35-18-36-28(23)40)21-14-37-41(17-21)25(4-7-32)20-5-8-39(16-20)29-24(13-33)38-22(15-34-29)12-26(30)31/h6,9,14-15,17-18,20,25-26H,4-5,8,10-12,16,19H2,1-3H3/t20-,25-/m0/s1
InChIKeyFLRWEDRWVOMGOJ-CPJSRVTESA-N
MW604.74 g/mol
LogP5.06
Rot. Bonds12

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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazine-2-carbonitrile (PubChem CID 68776313) has the molecular formula C29H34F2N10OSi and a molecular weight of 604.74 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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazine-2-carbonitrile
PubChem CID68776313
Molecular FormulaC29H34F2N10OSi
Molecular Weight604.74 g/mol
Exact Mass604.27
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-(2,2-difluoroethyl)pyrazine-2-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(CC(F)F)nc5C#N)C4)c3)ncnc21
InChIInChI=1S/C29H34F2N10OSi/c1-43(2,3)11-10-42-19-40-9-6-23-27(35-18-36-28(23)40)21-14-37-41(17-21)25(4-7-32)20-5-8-39(16-20)29-24(13-33)38-22(15-34-29)12-26(30)31/h6,9,14-15,17-18,20,25-26H,4-5,8,10-12,16,19H2,1-3H3/t20-,25-/m0/s1
InChIKeyFLRWEDRWVOMGOJ-CPJSRVTESA-N
XLogP5.06
TPSA134.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.06
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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazine-2-carbonitrile (CID 68776313) 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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazine-2-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@@H](CC#N)[C@H]4CCN(c5ncc(CC(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-(2,2-difluoroethyl)pyrazine-2-carbonitrile?
The InChIKey is FLRWEDRWVOMGOJ-CPJSRVTESA-N. The full InChI is InChI=1S/C29H34F2N10OSi/c1-43(2,3)11-10-42-19-40-9-6-23-27(35-18-36-28(23)40)21-14-37-41(17-21)25(4-7-32)20-5-8-39(16-20)29-24(13-33)38-22(15-34-29)12-26(30)31/h6,9,14-15,17-18,20,25-26H,4-5,8,10-12,16,19H2,1-3H3/t20-,25-/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-(2,2-difluoroethyl)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-(2,2-difluoroethyl)pyrazine-2-carbonitrile has a molecular weight of 604.74 g/mol, XLogP of 5.06, 12 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-(2,2-difluoroethyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 68776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).