4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C31H40FN5O3Si — CID 172628532

IUPAC4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC4C=CC(O4)C3F)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C31H40FN5O3Si/c1-31(2)12-10-20(11-13-31)28-25(8-7-24(35-28)23-16-22-6-9-26(40-22)27(23)32)36-30(38)29-34-21(17-33)18-37(29)19-39-14-15-41(3,4)5/h6-10,18,22-23,26-27H,11-16,19H2,1-5H3,(H,36,38)
InChIKeyOLIASBZFNFPHMT-UHFFFAOYSA-N
MW577.78 g/mol
LogP6.46
Rot. Bonds9

About 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 172628532) has the molecular formula C31H40FN5O3Si and a molecular weight of 577.78 g/mol. Its IUPAC name is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID172628532
Molecular FormulaC31H40FN5O3Si
Molecular Weight577.78 g/mol
Exact Mass577.29
IUPAC Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC4C=CC(O4)C3F)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C31H40FN5O3Si/c1-31(2)12-10-20(11-13-31)28-25(8-7-24(35-28)23-16-22-6-9-26(40-22)27(23)32)36-30(38)29-34-21(17-33)18-37(29)19-39-14-15-41(3,4)5/h6-10,18,22-23,26-27H,11-16,19H2,1-5H3,(H,36,38)
InChIKeyOLIASBZFNFPHMT-UHFFFAOYSA-N
XLogP6.46
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 172628532) is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CC4C=CC(O4)C3F)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is OLIASBZFNFPHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O3Si/c1-31(2)12-10-20(11-13-31)28-25(8-7-24(35-28)23-16-22-6-9-26(40-22)27(23)32)36-30(38)29-34-21(17-33)18-37(29)19-39-14-15-41(3,4)5/h6-10,18,22-23,26-27H,11-16,19H2,1-5H3,(H,36,38).
What are the key properties of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 577.78 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 172628532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).