2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C52H54F2N16OS2Si — CID 90312266

IUPAC2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(C(C#N)n4ccc5c(-c6cnn([C@@H](CC#N)[C@H]7CCN(c8nc9c(cc8F)CCS9)C7)c6)ncnc54)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21
InChIInChI=1S/C52H54F2N16OS2Si/c1-74(2,3)19-16-71-31-67-14-7-38-44(57-29-59-47(38)67)37-24-62-70(28-37)46(35-6-13-66(26-35)50-41(54)21-33-10-18-73-52(33)64-50)43(22-56)68-15-8-39-45(58-30-60-48(39)68)36-23-61-69(27-36)42(4-11-55)34-5-12-65(25-34)49-40(53)20-32-9-17-72-51(32)63-49/h7-8,14-15,20-21,23-24,27-30,34-35,42-43,46H,4-6,9-10,12-13,16-19,25-26,31H2,1-3H3/t34-,35-,42-,43?,46?/m0/s1
InChIKeyUKSSQGDTUKQMSF-SDSFQDBUSA-N
MW1049.33 g/mol
LogP9.39
Rot. Bonds16

About 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 90312266) has the molecular formula C52H54F2N16OS2Si and a molecular weight of 1049.33 g/mol. Its IUPAC name is 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID90312266
Molecular FormulaC52H54F2N16OS2Si
Molecular Weight1049.33 g/mol
Exact Mass1048.38
IUPAC Name2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(C(C#N)n4ccc5c(-c6cnn([C@@H](CC#N)[C@H]7CCN(c8nc9c(cc8F)CCS9)C7)c6)ncnc54)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21
InChIInChI=1S/C52H54F2N16OS2Si/c1-74(2,3)19-16-71-31-67-14-7-38-44(57-29-59-47(38)67)37-24-62-70(28-37)46(35-6-13-66(26-35)50-41(54)21-33-10-18-73-52(33)64-50)43(22-56)68-15-8-39-45(58-30-60-48(39)68)36-23-61-69(27-36)42(4-11-55)34-5-12-65(25-34)49-40(53)20-32-9-17-72-51(32)63-49/h7-8,14-15,20-21,23-24,27-30,34-35,42-43,46H,4-6,9-10,12-13,16-19,25-26,31H2,1-3H3/t34-,35-,42-,43?,46?/m0/s1
InChIKeyUKSSQGDTUKQMSF-SDSFQDBUSA-N
XLogP9.39
TPSA186.13 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.33
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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'}

Analyze 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile with MolForge

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Related Compounds

(3S)-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820741
5-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
CID 66820854
(3S)-3-[(3S)-1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820876
(3S)-3-[(3S)-1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820956
3-[1-(2,5-Difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820957
2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
CID 66820969
(3S)-3-[(3S)-1-(3,5-difluoro-6-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820992
(3S)-3-[(3S)-1-(5,6-difluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 66820994
2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 68777162
5-[3-[2-Fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
CID 77172253
2-[3-[2-Fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile
CID 77172276
2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
CID 90312265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 90312266) is 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(C(C#N)n4ccc5c(-c6cnn([C@@H](CC#N)[C@H]7CCN(c8nc9c(cc8F)CCS9)C7)c6)ncnc54)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21.
What is the InChIKey of 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is UKSSQGDTUKQMSF-SDSFQDBUSA-N. The full InChI is InChI=1S/C52H54F2N16OS2Si/c1-74(2,3)19-16-71-31-67-14-7-38-44(57-29-59-47(38)67)37-24-62-70(28-37)46(35-6-13-66(26-35)50-41(54)21-33-10-18-73-52(33)64-50)43(22-56)68-15-8-39-45(58-30-60-48(39)68)36-23-61-69(27-36)42(4-11-55)34-5-12-65(25-34)49-40(53)20-32-9-17-72-51(32)63-49/h7-8,14-15,20-21,23-24,27-30,34-35,42-43,46H,4-6,9-10,12-13,16-19,25-26,31H2,1-3H3/t34-,35-,42-,43?,46?/m0/s1.
What are the key properties of 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 1049.33 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1S)-2-cyano-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 90312266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).