2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C28H35F2N7OSSi — CID 68777162

IUPAC2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21
InChIInChI=1S/C28H35F2N7OSSi/c1-40(2,3)11-9-38-18-36-8-5-22-25(31-17-32-26(22)36)21-14-33-37(16-21)24(13-29)20-4-7-35(15-20)27-23(30)12-19-6-10-39-28(19)34-27/h5,8,12,14,16-17,20,24H,4,6-7,9-11,13,15,18H2,1-3H3/t20-,24?/m0/s1
InChIKeyCMXFFYKTIYUMTL-QHELBMECSA-N
MW583.79 g/mol
LogP5.83
Rot. Bonds10

About 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 68777162) has the molecular formula C28H35F2N7OSSi and a molecular weight of 583.79 g/mol. Its IUPAC name is 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
PubChem CID68777162
Molecular FormulaC28H35F2N7OSSi
Molecular Weight583.79 g/mol
Exact Mass583.24
IUPAC Name2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21
InChIInChI=1S/C28H35F2N7OSSi/c1-40(2,3)11-9-38-18-36-8-5-22-25(31-17-32-26(22)36)21-14-33-37(16-21)24(13-29)20-4-7-35(15-20)27-23(30)12-19-6-10-39-28(19)34-27/h5,8,12,14,16-17,20,24H,4,6-7,9-11,13,15,18H2,1-3H3/t20-,24?/m0/s1
InChIKeyCMXFFYKTIYUMTL-QHELBMECSA-N
XLogP5.83
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 55.83
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 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 68777162) is 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)[C@H]4CCN(c5nc6c(cc5F)CCS6)C4)c3)ncnc21.
What is the InChIKey of 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CMXFFYKTIYUMTL-QHELBMECSA-N. The full InChI is InChI=1S/C28H35F2N7OSSi/c1-40(2,3)11-9-38-18-36-8-5-22-25(31-17-32-26(22)36)21-14-33-37(16-21)24(13-29)20-4-7-35(15-20)27-23(30)12-19-6-10-39-28(19)34-27/h5,8,12,14,16-17,20,24H,4,6-7,9-11,13,15,18H2,1-3H3/t20-,24?/m0/s1.
What are the key properties of 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 583.79 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[2-fluoro-1-[(3S)-1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 68777162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).