(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

C28H34F2N8OSSi — CID 66820992

IUPAC(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
SMILESCSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c(F)cc1F
InChIInChI=1S/C28H34F2N8OSSi/c1-40-28-23(30)13-22(29)27(35-28)36-9-6-19(15-36)24(5-8-31)38-16-20(14-34-38)25-21-7-10-37(26(21)33-17-32-25)18-39-11-12-41(2,3)4/h7,10,13-14,16-17,19,24H,5-6,9,11-12,15,18H2,1-4H3/t19-,24-/m0/s1
InChIKeyWDQDPXUKZWYTBX-CYFREDJKSA-N
MW596.78 g/mol
LogP5.98
Rot. Bonds11

About (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

(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 (PubChem CID 66820992) has the molecular formula C28H34F2N8OSSi and a molecular weight of 596.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66820992
Molecular FormulaC28H34F2N8OSSi
Molecular Weight596.78 g/mol
Exact Mass596.23
IUPAC Name(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
SMILESCSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c(F)cc1F
InChIInChI=1S/C28H34F2N8OSSi/c1-40-28-23(30)13-22(29)27(35-28)36-9-6-19(15-36)24(5-8-31)38-16-20(14-34-38)25-21-7-10-37(26(21)33-17-32-25)18-39-11-12-41(2,3)4/h7,10,13-14,16-17,19,24H,5-6,9,11-12,15,18H2,1-4H3/t19-,24-/m0/s1
InChIKeyWDQDPXUKZWYTBX-CYFREDJKSA-N
XLogP5.98
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.98
H-Bond Donors ≤ 50
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)c(F)cc1F.
What is the InChIKey of (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?
The InChIKey is WDQDPXUKZWYTBX-CYFREDJKSA-N. The full InChI is InChI=1S/C28H34F2N8OSSi/c1-40-28-23(30)13-22(29)27(35-28)36-9-6-19(15-36)24(5-8-31)38-16-20(14-34-38)25-21-7-10-37(26(21)33-17-32-25)18-39-11-12-41(2,3)4/h7,10,13-14,16-17,19,24H,5-6,9,11-12,15,18H2,1-4H3/t19-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66820992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).