3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C28H34F2N8O3SSi — CID 66820957

IUPAC3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)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(CC#N)C4CCN(c5cc(F)c(S(C)(=O)=O)nc5F)C4)c3)ncnc21
InChIInChI=1S/C28H34F2N8O3SSi/c1-42(39,40)28-22(29)13-24(26(30)35-28)36-9-6-19(15-36)23(5-8-31)38-16-20(14-34-38)25-21-7-10-37(27(21)33-17-32-25)18-41-11-12-43(2,3)4/h7,10,13-14,16-17,19,23H,5-6,9,11-12,15,18H2,1-4H3
InChIKeyJDNPLHXZOOTZDO-UHFFFAOYSA-N
MW628.78 g/mol
LogP4.67
Rot. Bonds11

About 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 66820957) has the molecular formula C28H34F2N8O3SSi and a molecular weight of 628.78 g/mol. Its IUPAC name is 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID66820957
Molecular FormulaC28H34F2N8O3SSi
Molecular Weight628.78 g/mol
Exact Mass628.22
IUPAC Name3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)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(CC#N)C4CCN(c5cc(F)c(S(C)(=O)=O)nc5F)C4)c3)ncnc21
InChIInChI=1S/C28H34F2N8O3SSi/c1-42(39,40)28-22(29)13-24(26(30)35-28)36-9-6-19(15-36)23(5-8-31)38-16-20(14-34-38)25-21-7-10-37(27(21)33-17-32-25)18-41-11-12-43(2,3)4/h7,10,13-14,16-17,19,23H,5-6,9,11-12,15,18H2,1-4H3
InChIKeyJDNPLHXZOOTZDO-UHFFFAOYSA-N
XLogP4.67
TPSA131.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 66820957) is 3-[1-(2,5-difluoro-6-methylsulfonyl-3-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 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)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(CC#N)C4CCN(c5cc(F)c(S(C)(=O)=O)nc5F)C4)c3)ncnc21.
What is the InChIKey of 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is JDNPLHXZOOTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N8O3SSi/c1-42(39,40)28-22(29)13-24(26(30)35-28)36-9-6-19(15-36)23(5-8-31)38-16-20(14-34-38)25-21-7-10-37(27(21)33-17-32-25)18-41-11-12-43(2,3)4/h7,10,13-14,16-17,19,23H,5-6,9,11-12,15,18H2,1-4H3.
What are the key properties of 3-[1-(2,5-difluoro-6-methylsulfonyl-3-pyridinyl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[1-(2,5-difluoro-6-methylsulfonyl-3-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 628.78 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluoro-6-methylsulfonyl-3-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 66820957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).