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

C32H36F3N9O2Si — CID 58180935

IUPAC4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CC2C(F)F)c(F)c1
InChIInChI=1S/C32H36F3N9O2Si/c1-37-23-5-6-25(27(33)15-23)32(45)43-12-11-41(19-28(43)30(34)35)18-24(7-9-36)44-17-22(16-40-44)29-26-8-10-42(31(26)39-20-38-29)21-46-13-14-47(2,3)4/h5-6,8,10,15-17,20,24,28,30H,7,11-14,18-19,21H2,2-4H3
InChIKeyIQNWPSGPWOSSMZ-UHFFFAOYSA-N
MW663.78 g/mol
LogP5.84
Rot. Bonds12

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

4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58180935) has the molecular formula C32H36F3N9O2Si and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58180935
Molecular FormulaC32H36F3N9O2Si
Molecular Weight663.78 g/mol
Exact Mass663.27
IUPAC Name4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILES[C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CC2C(F)F)c(F)c1
InChIInChI=1S/C32H36F3N9O2Si/c1-37-23-5-6-25(27(33)15-23)32(45)43-12-11-41(19-28(43)30(34)35)18-24(7-9-36)44-17-22(16-40-44)29-26-8-10-42(31(26)39-20-38-29)21-46-13-14-47(2,3)4/h5-6,8,10,15-17,20,24,28,30H,7,11-14,18-19,21H2,2-4H3
InChIKeyIQNWPSGPWOSSMZ-UHFFFAOYSA-N
XLogP5.84
TPSA109.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 55.84
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58180935) is 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is [C-]#[N+]c1ccc(C(=O)N2CCN(CC(CC#N)n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)CC2C(F)F)c(F)c1.
What is the InChIKey of 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is IQNWPSGPWOSSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2Si/c1-37-23-5-6-25(27(33)15-23)32(45)43-12-11-41(19-28(43)30(34)35)18-24(7-9-36)44-17-22(16-40-44)29-26-8-10-42(31(26)39-20-38-29)21-46-13-14-47(2,3)4/h5-6,8,10,15-17,20,24,28,30H,7,11-14,18-19,21H2,2-4H3.
What are the key properties of 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 663.78 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-(2-fluoro-4-isocyanobenzoyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).