(3S)-3-[(3S)-3-(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

C28H34F2N8OSSi — CID 123958486

IUPAC(3S)-3-[(3S)-3-(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
SMILESCSc1nc([C@@]2([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CCNC2)c(F)cc1F
InChIInChI=1S/C28H34F2N8OSSi/c1-40-27-22(30)13-21(29)25(36-27)28(7-9-32-16-28)23(5-8-31)38-15-19(14-35-38)24-20-6-10-37(26(20)34-17-33-24)18-39-11-12-41(2,3)4/h6,10,13-15,17,23,32H,5,7,9,11-12,16,18H2,1-4H3/t23-,28-/m0/s1
InChIKeyAHLQTYAXZNOVTF-FIPFOOKPSA-N
MW596.78 g/mol
LogP5.39
Rot. Bonds11

About (3S)-3-[(3S)-3-(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

(3S)-3-[(3S)-3-(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 (PubChem CID 123958486) has the molecular formula C28H34F2N8OSSi and a molecular weight of 596.78 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-(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.

Molecular Properties

Compound Name(3S)-3-[(3S)-3-(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
PubChem CID123958486
Molecular FormulaC28H34F2N8OSSi
Molecular Weight596.78 g/mol
Exact Mass596.23
IUPAC Name(3S)-3-[(3S)-3-(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
SMILESCSc1nc([C@@]2([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CCNC2)c(F)cc1F
InChIInChI=1S/C28H34F2N8OSSi/c1-40-27-22(30)13-21(29)25(36-27)28(7-9-32-16-28)23(5-8-31)38-15-19(14-35-38)24-20-6-10-37(26(20)34-17-33-24)18-39-11-12-41(2,3)4/h6,10,13-15,17,23,32H,5,7,9,11-12,16,18H2,1-4H3/t23-,28-/m0/s1
InChIKeyAHLQTYAXZNOVTF-FIPFOOKPSA-N
XLogP5.39
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (3S)-3-[(3S)-3-(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?
The IUPAC name of (3S)-3-[(3S)-3-(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 123958486) is (3S)-3-[(3S)-3-(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.
What is the SMILES notation for (3S)-3-[(3S)-3-(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?
The canonical SMILES for (3S)-3-[(3S)-3-(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 is CSc1nc([C@@]2([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CCNC2)c(F)cc1F.
What is the InChIKey of (3S)-3-[(3S)-3-(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?
The InChIKey is AHLQTYAXZNOVTF-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H34F2N8OSSi/c1-40-27-22(30)13-21(29)25(36-27)28(7-9-32-16-28)23(5-8-31)38-15-19(14-35-38)24-20-6-10-37(26(20)34-17-33-24)18-39-11-12-41(2,3)4/h6,10,13-15,17,23,32H,5,7,9,11-12,16,18H2,1-4H3/t23-,28-/m0/s1.
What are the key properties of (3S)-3-[(3S)-3-(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?
(3S)-3-[(3S)-3-(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 has a molecular weight of 596.78 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-(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 is sourced from PubChem (CID 123958486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).