(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

C29H37FN8O3SSi — CID 66820876

IUPAC(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
SMILESCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)n1
InChIInChI=1S/C29H37FN8O3SSi/c1-5-42(39,40)26-7-6-24(30)29(35-26)36-12-9-21(17-36)25(8-11-31)38-18-22(16-34-38)27-23-10-13-37(28(23)33-19-32-27)20-41-14-15-43(2,3)4/h6-7,10,13,16,18-19,21,25H,5,8-9,12,14-15,17,20H2,1-4H3/t21-,25-/m0/s1
InChIKeyABBQDVPAGRVTAM-OFVILXPXSA-N
MW624.82 g/mol
LogP4.92
Rot. Bonds12

About (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

(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 (PubChem CID 66820876) has the molecular formula C29H37FN8O3SSi and a molecular weight of 624.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66820876
Molecular FormulaC29H37FN8O3SSi
Molecular Weight624.82 g/mol
Exact Mass624.25
IUPAC Name(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
SMILESCCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)n1
InChIInChI=1S/C29H37FN8O3SSi/c1-5-42(39,40)26-7-6-24(30)29(35-26)36-12-9-21(17-36)25(8-11-31)38-18-22(16-34-38)27-23-10-13-37(28(23)33-19-32-27)20-41-14-15-43(2,3)4/h6-7,10,13,16,18-19,21,25H,5,8-9,12,14-15,17,20H2,1-4H3/t21-,25-/m0/s1
InChIKeyABBQDVPAGRVTAM-OFVILXPXSA-N
XLogP4.92
TPSA131.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=O)c1ccc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)n1.
What is the InChIKey of (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?
The InChIKey is ABBQDVPAGRVTAM-OFVILXPXSA-N. The full InChI is InChI=1S/C29H37FN8O3SSi/c1-5-42(39,40)26-7-6-24(30)29(35-26)36-12-9-21(17-36)25(8-11-31)38-18-22(16-34-38)27-23-10-13-37(28(23)33-19-32-27)20-41-14-15-43(2,3)4/h6-7,10,13,16,18-19,21,25H,5,8-9,12,14-15,17,20H2,1-4H3/t21-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.82 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66820876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).