4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile

C26H31BrFN7OSSi — CID 66820631

IUPAC4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5scc(Br)c5C#N)C4)c3)ncnc21
InChIInChI=1S/C26H31BrFN7OSSi/c1-38(2,3)9-8-36-17-34-7-5-20-24(30-16-31-25(20)34)19-12-32-35(14-19)23(10-28)18-4-6-33(13-18)26-21(11-29)22(27)15-37-26/h5,7,12,14-16,18,23H,4,6,8-10,13,17H2,1-3H3/t18-,23?/m0/s1
InChIKeyRAVOUAAHARKJDQ-XNUZUHMRSA-N
MW616.64 g/mol
LogP6.34
Rot. Bonds10

About 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile

4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile (PubChem CID 66820631) has the molecular formula C26H31BrFN7OSSi and a molecular weight of 616.64 g/mol. Its IUPAC name is 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile
PubChem CID66820631
Molecular FormulaC26H31BrFN7OSSi
Molecular Weight616.64 g/mol
Exact Mass615.12
IUPAC Name4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5scc(Br)c5C#N)C4)c3)ncnc21
InChIInChI=1S/C26H31BrFN7OSSi/c1-38(2,3)9-8-36-17-34-7-5-20-24(30-16-31-25(20)34)19-12-32-35(14-19)23(10-28)18-4-6-33(13-18)26-21(11-29)22(27)15-37-26/h5,7,12,14-16,18,23H,4,6,8-10,13,17H2,1-3H3/t18-,23?/m0/s1
InChIKeyRAVOUAAHARKJDQ-XNUZUHMRSA-N
XLogP6.34
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 56.34
H-Bond Donors ≤ 50
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 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile (CID 66820631) is 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5scc(Br)c5C#N)C4)c3)ncnc21.
What is the InChIKey of 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is RAVOUAAHARKJDQ-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H31BrFN7OSSi/c1-38(2,3)9-8-36-17-34-7-5-20-24(30-16-31-25(20)34)19-12-32-35(14-19)23(10-28)18-4-6-33(13-18)26-21(11-29)22(27)15-37-26/h5,7,12,14-16,18,23H,4,6,8-10,13,17H2,1-3H3/t18-,23?/m0/s1.
What are the key properties of 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile?
4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 616.64 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 66820631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).