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

C29H35FN8OSSi — CID 123538428

IUPAC(3S)-3-[(3S)-3-(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@@H](CC#N)[C@]4(c5nc6c(cc5F)CCS6)CCNC4)c3)ncnc21
InChIInChI=1S/C29H35FN8OSSi/c1-41(2,3)13-11-39-19-37-10-5-22-25(33-18-34-27(22)37)21-15-35-38(16-21)24(4-8-31)29(7-9-32-17-29)26-23(30)14-20-6-12-40-28(20)36-26/h5,10,14-16,18,24,32H,4,6-7,9,11-13,17,19H2,1-3H3/t24-,29-/m0/s1
InChIKeyYTWMFIYLLZBPMA-OUTSHDOLSA-N
MW590.81 g/mol
LogP5.18
Rot. Bonds10

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

(3S)-3-[(3S)-3-(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 123538428) has the molecular formula C29H35FN8OSSi and a molecular weight of 590.81 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-(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 Name(3S)-3-[(3S)-3-(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 CID123538428
Molecular FormulaC29H35FN8OSSi
Molecular Weight590.81 g/mol
Exact Mass590.24
IUPAC Name(3S)-3-[(3S)-3-(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@@H](CC#N)[C@]4(c5nc6c(cc5F)CCS6)CCNC4)c3)ncnc21
InChIInChI=1S/C29H35FN8OSSi/c1-41(2,3)13-11-39-19-37-10-5-22-25(33-18-34-27(22)37)21-15-35-38(16-21)24(4-8-31)29(7-9-32-17-29)26-23(30)14-20-6-12-40-28(20)36-26/h5,10,14-16,18,24,32H,4,6-7,9,11-13,17,19H2,1-3H3/t24-,29-/m0/s1
InChIKeyYTWMFIYLLZBPMA-OUTSHDOLSA-N
XLogP5.18
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 55.18
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-(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 (3S)-3-[(3S)-3-(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 123538428) is (3S)-3-[(3S)-3-(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 (3S)-3-[(3S)-3-(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 (3S)-3-[(3S)-3-(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@@H](CC#N)[C@]4(c5nc6c(cc5F)CCS6)CCNC4)c3)ncnc21.
What is the InChIKey of (3S)-3-[(3S)-3-(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 YTWMFIYLLZBPMA-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H35FN8OSSi/c1-41(2,3)13-11-39-19-37-10-5-22-25(33-18-34-27(22)37)21-15-35-38(16-21)24(4-8-31)29(7-9-32-17-29)26-23(30)14-20-6-12-40-28(20)36-26/h5,10,14-16,18,24,32H,4,6-7,9,11-13,17,19H2,1-3H3/t24-,29-/m0/s1.
What are the key properties of (3S)-3-[(3S)-3-(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?
(3S)-3-[(3S)-3-(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 590.81 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-(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 123538428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).