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)

C56H56F8N16O5S2Si — CID 90312265

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;bis(2,2,2-trifluoroacetic acid)

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) (PubChem CID 90312265) has the molecular formula C56H56F8N16O5S2Si and a molecular weight of 1277.37 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;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 90312265
• Molecular Formula: C56H56F8N16O5S2Si
• Molecular Weight: 1277.37 g/mol
• Exact Mass: 1276.37
• IUPAC Name: 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)
• SMILES: 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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C52H54F2N16OS2Si.2C2HF3O2/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;2*3-2(4,5)1(6)7/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;2*(H,6,7)/t34-,35-,42-,43?,46?;;/m0../s1
• InChIKey: RLZURWJEFDQKPN-SPSNJHGFSA-N
• XLogP: 10.66
• TPSA: 260.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.37
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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'}

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;bis(2,2,2-trifluoroacetic acid)?

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;bis(2,2,2-trifluoroacetic acid) (CID 90312265) 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;bis(2,2,2-trifluoroacetic acid).

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;bis(2,2,2-trifluoroacetic acid)?

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;bis(2,2,2-trifluoroacetic acid) 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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RLZURWJEFDQKPN-SPSNJHGFSA-N. The full InChI is InChI=1S/C52H54F2N16OS2Si.2C2HF3O2/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;2*3-2(4,5)1(6)7/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;2*(H,6,7)/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;bis(2,2,2-trifluoroacetic acid)?

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) has a molecular weight of 1277.37 g/mol, XLogP of 10.66, 16 rotatable bonds, 2 hydrogen bond donors, and 21 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90312265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).