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

C27H32ClFN8OSi — CID 66820709

IUPAC3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21
InChIInChI=1S/C27H32ClFN8OSi/c1-39(2,3)11-10-38-18-36-9-6-22-25(32-17-33-26(22)36)21-14-34-37(16-21)23(12-29)20-5-8-35(15-20)27-24(28)19(13-30)4-7-31-27/h4,6-7,9,14,16-17,20,23H,5,8,10-12,15,18H2,1-3H3/t20-,23?/m0/s1
InChIKeyKRQTVLSLGPMUEL-AJZOCDQUSA-N
MW567.15 g/mol
LogP5.56
Rot. Bonds10

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

3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (PubChem CID 66820709) has the molecular formula C27H32ClFN8OSi and a molecular weight of 567.15 g/mol. Its IUPAC name is 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
PubChem CID66820709
Molecular FormulaC27H32ClFN8OSi
Molecular Weight567.15 g/mol
Exact Mass566.21
IUPAC Name3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21
InChIInChI=1S/C27H32ClFN8OSi/c1-39(2,3)11-10-38-18-36-9-6-22-25(32-17-33-26(22)36)21-14-34-37(16-21)23(12-29)20-5-8-35(15-20)27-24(28)19(13-30)4-7-31-27/h4,6-7,9,14,16-17,20,23H,5,8,10-12,15,18H2,1-3H3/t20-,23?/m0/s1
InChIKeyKRQTVLSLGPMUEL-AJZOCDQUSA-N
XLogP5.56
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.15
LogP ≤ 55.56
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 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (CID 66820709) is 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nccc(C#N)c5Cl)C4)c3)ncnc21.
What is the InChIKey of 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is KRQTVLSLGPMUEL-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H32ClFN8OSi/c1-39(2,3)11-10-38-18-36-9-6-22-25(32-17-33-26(22)36)21-14-34-37(16-21)23(12-29)20-5-8-35(15-20)27-24(28)19(13-30)4-7-31-27/h4,6-7,9,14,16-17,20,23H,5,8,10-12,15,18H2,1-3H3/t20-,23?/m0/s1.
What are the key properties of 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 567.15 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3S)-3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 66820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).