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

C29H42F2N8O3Si — CID 58180983

IUPACtert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CC1C(F)F
InChIInChI=1S/C29H42F2N8O3Si/c1-29(2,3)42-28(40)38-12-11-36(18-24(38)26(30)31)17-22(7-9-32)39-16-21(15-35-39)25-23-8-10-37(27(23)34-19-33-25)20-41-13-14-43(4,5)6/h8,10,15-16,19,22,24,26H,7,11-14,17-18,20H2,1-6H3
InChIKeyGQASFZBXIKWYCC-UHFFFAOYSA-N
MW616.79 g/mol
LogP5.25
Rot. Bonds11

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

tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate (PubChem CID 58180983) has the molecular formula C29H42F2N8O3Si and a molecular weight of 616.79 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate
PubChem CID58180983
Molecular FormulaC29H42F2N8O3Si
Molecular Weight616.79 g/mol
Exact Mass616.31
IUPAC Nametert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CC1C(F)F
InChIInChI=1S/C29H42F2N8O3Si/c1-29(2,3)42-28(40)38-12-11-36(18-24(38)26(30)31)17-22(7-9-32)39-16-21(15-35-39)25-23-8-10-37(27(23)34-19-33-25)20-41-13-14-43(4,5)6/h8,10,15-16,19,22,24,26H,7,11-14,17-18,20H2,1-6H3
InChIKeyGQASFZBXIKWYCC-UHFFFAOYSA-N
XLogP5.25
TPSA114.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 55.25
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 tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate (CID 58180983) is tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CC1C(F)F.
What is the InChIKey of tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate?
The InChIKey is GQASFZBXIKWYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2N8O3Si/c1-29(2,3)42-28(40)38-12-11-36(18-24(38)26(30)31)17-22(7-9-32)39-16-21(15-35-39)25-23-8-10-37(27(23)34-19-33-25)20-41-13-14-43(4,5)6/h8,10,15-16,19,22,24,26H,7,11-14,17-18,20H2,1-6H3.
What are the key properties of tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate has a molecular weight of 616.79 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-2-(difluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58180983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).