5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine

C31H41F3N8OSSi — CID 90288413

IUPAC5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
SMILESC[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N/c1ccc2ncc(-c3cnn(C4CCN(CC(F)(F)F)CC4)c3)cc2n1
InChIInChI=1S/C31H41F3N8OSSi/c1-45(2,3)15-14-43-21-42-30(44-29(39-42)22-6-4-5-7-22)38-28-9-8-26-27(37-28)16-23(17-35-26)24-18-36-41(19-24)25-10-12-40(13-11-25)20-31(32,33)34/h8-9,16-19,22,25H,4-7,10-15,20-21H2,1-3H3/b38-30+
InChIKeyGGRUQXVIQZPBHM-BIXQXLNPSA-N
MW658.87 g/mol
LogP7.15
Rot. Bonds10

About 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine

5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine (PubChem CID 90288413) has the molecular formula C31H41F3N8OSSi and a molecular weight of 658.87 g/mol. Its IUPAC name is 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound Name5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
PubChem CID90288413
Molecular FormulaC31H41F3N8OSSi
Molecular Weight658.87 g/mol
Exact Mass658.28
IUPAC Name5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine
SMILESC[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N/c1ccc2ncc(-c3cnn(C4CCN(CC(F)(F)F)CC4)c3)cc2n1
InChIInChI=1S/C31H41F3N8OSSi/c1-45(2,3)15-14-43-21-42-30(44-29(39-42)22-6-4-5-7-22)38-28-9-8-26-27(37-28)16-23(17-35-26)24-18-36-41(19-24)25-10-12-40(13-11-25)20-31(32,33)34/h8-9,16-19,22,25H,4-7,10-15,20-21H2,1-3H3/b38-30+
InChIKeyGGRUQXVIQZPBHM-BIXQXLNPSA-N
XLogP7.15
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The IUPAC name of 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine (CID 90288413) is 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The canonical SMILES for 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine is C[Si](C)(C)CCOCn1nc(C2CCCC2)s/c1=N/c1ccc2ncc(-c3cnn(C4CCN(CC(F)(F)F)CC4)c3)cc2n1.
What is the InChIKey of 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
The InChIKey is GGRUQXVIQZPBHM-BIXQXLNPSA-N. The full InChI is InChI=1S/C31H41F3N8OSSi/c1-45(2,3)15-14-43-21-42-30(44-29(39-42)22-6-4-5-7-22)38-28-9-8-26-27(37-28)16-23(17-35-26)24-18-36-41(19-24)25-10-12-40(13-11-25)20-31(32,33)34/h8-9,16-19,22,25H,4-7,10-15,20-21H2,1-3H3/b38-30+.
What are the key properties of 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine?
5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine has a molecular weight of 658.87 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-N-[7-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]-1,5-naphthyridin-2-yl]-3-(2-trimethylsilylethoxymethyl)-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 90288413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).