4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride

C24H35ClF2N8OSi — CID 67273345

IUPAC4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNCC4C(F)F)c3)ncnc21.Cl
InChIInChI=1S/C24H34F2N8OSi.ClH/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(14-18)19(4-6-27)15-32-9-7-28-13-21(32)23(25)26;/h5,8,12,14,16,19,21,23,28H,4,7,9-11,13,15,17H2,1-3H3;1H
InChIKeyPWAGZYBYNDPFAT-UHFFFAOYSA-N
MW553.13 g/mol
LogP4.02
Rot. Bonds11

About 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride

4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride (PubChem CID 67273345) has the molecular formula C24H35ClF2N8OSi and a molecular weight of 553.13 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
PubChem CID67273345
Molecular FormulaC24H35ClF2N8OSi
Molecular Weight553.13 g/mol
Exact Mass552.24
IUPAC Name4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNCC4C(F)F)c3)ncnc21.Cl
InChIInChI=1S/C24H34F2N8OSi.ClH/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(14-18)19(4-6-27)15-32-9-7-28-13-21(32)23(25)26;/h5,8,12,14,16,19,21,23,28H,4,7,9-11,13,15,17H2,1-3H3;1H
InChIKeyPWAGZYBYNDPFAT-UHFFFAOYSA-N
XLogP4.02
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 54.02
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 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The IUPAC name of 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride (CID 67273345) is 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride.
What is the SMILES notation for 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The canonical SMILES for 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNCC4C(F)F)c3)ncnc21.Cl.
What is the InChIKey of 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
The InChIKey is PWAGZYBYNDPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N8OSi.ClH/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(14-18)19(4-6-27)15-32-9-7-28-13-21(32)23(25)26;/h5,8,12,14,16,19,21,23,28H,4,7,9-11,13,15,17H2,1-3H3;1H.
What are the key properties of 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride?
4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride has a molecular weight of 553.13 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 67273345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).