2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C25H35FN8OSi — CID 58431407

IUPAC2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN([C@@H]5CCNC[C@@H]5F)C4)c3)ncnc21
InChIInChI=1S/C25H35FN8OSi/c1-36(2,3)11-10-35-18-32-9-5-20-23(29-17-30-24(20)32)19-12-31-34(14-19)25(6-7-27)15-33(16-25)22-4-8-28-13-21(22)26/h5,9,12,14,17,21-22,28H,4,6,8,10-11,13,15-16,18H2,1-3H3/t21-,22+/m0/s1
InChIKeyQNXHZKXARHIBAR-FCHUYYIVSA-N
MW510.69 g/mol
LogP3.23
Rot. Bonds9

About 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431407) has the molecular formula C25H35FN8OSi and a molecular weight of 510.69 g/mol. Its IUPAC name is 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431407
Molecular FormulaC25H35FN8OSi
Molecular Weight510.69 g/mol
Exact Mass510.27
IUPAC Name2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN([C@@H]5CCNC[C@@H]5F)C4)c3)ncnc21
InChIInChI=1S/C25H35FN8OSi/c1-36(2,3)11-10-35-18-32-9-5-20-23(29-17-30-24(20)32)19-12-31-34(14-19)25(6-7-27)15-33(16-25)22-4-8-28-13-21(22)26/h5,9,12,14,17,21-22,28H,4,6,8,10-11,13,15-16,18H2,1-3H3/t21-,22+/m0/s1
InChIKeyQNXHZKXARHIBAR-FCHUYYIVSA-N
XLogP3.23
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431407) is 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN([C@@H]5CCNC[C@@H]5F)C4)c3)ncnc21.
What is the InChIKey of 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is QNXHZKXARHIBAR-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H35FN8OSi/c1-36(2,3)11-10-35-18-32-9-5-20-23(29-17-30-24(20)32)19-12-31-34(14-19)25(6-7-27)15-33(16-25)22-4-8-28-13-21(22)26/h5,9,12,14,17,21-22,28H,4,6,8,10-11,13,15-16,18H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 510.69 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4R)-3-fluoropiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).