4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

C32H36F3N9O2Si — CID 67055048

IUPAC4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4C(F)F)c3)ncnc21
InChIInChI=1S/C32H36F3N9O2Si/c1-47(2,3)13-12-46-21-43-9-7-26-29(38-20-39-31(26)43)23-16-40-44(17-23)24(6-8-36)18-41-10-11-42(19-28(41)30(34)35)32(45)25-5-4-22(15-37)14-27(25)33/h4-5,7,9,14,16-17,20,24,28,30H,6,10-13,18-19,21H2,1-3H3
InChIKeyDMVLRCNOBHUSAG-UHFFFAOYSA-N
MW663.78 g/mol
LogP5.16
Rot. Bonds12

About 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 67055048) has the molecular formula C32H36F3N9O2Si and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID67055048
Molecular FormulaC32H36F3N9O2Si
Molecular Weight663.78 g/mol
Exact Mass663.27
IUPAC Name4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4C(F)F)c3)ncnc21
InChIInChI=1S/C32H36F3N9O2Si/c1-47(2,3)13-12-46-21-43-9-7-26-29(38-20-39-31(26)43)23-16-40-44(17-23)24(6-8-36)18-41-10-11-42(19-28(41)30(34)35)32(45)25-5-4-22(15-37)14-27(25)33/h4-5,7,9,14,16-17,20,24,28,30H,6,10-13,18-19,21H2,1-3H3
InChIKeyDMVLRCNOBHUSAG-UHFFFAOYSA-N
XLogP5.16
TPSA128.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 67055048) is 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4C(F)F)c3)ncnc21.
What is the InChIKey of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is DMVLRCNOBHUSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2Si/c1-47(2,3)13-12-46-21-43-9-7-26-29(38-20-39-31(26)43)23-16-40-44(17-23)24(6-8-36)18-41-10-11-42(19-28(41)30(34)35)32(45)25-5-4-22(15-37)14-27(25)33/h4-5,7,9,14,16-17,20,24,28,30H,6,10-13,18-19,21H2,1-3H3.
What are the key properties of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 663.78 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(difluoromethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).