benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate

C45H50F4N6O6S — CID 175772569

About benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate

benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate (PubChem CID 175772569) has the molecular formula C45H50F4N6O6S and a molecular weight of 878.99 g/mol. Its IUPAC name is benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate
• PubChem CID: 175772569
• Molecular Formula: C45H50F4N6O6S
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.34
• IUPAC Name: benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate
• SMILES: Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)OCc2ccccc2)cc1CN1CC2(CC2)Oc2nc(OCCN3CCC(F)CC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C45H50F4N6O6S/c1-28-11-12-32(37(43(4,5)42(56)60-26-31-9-7-6-8-10-31)35-15-20-55-38(30(35)3)51-52-41(55)45(47,48)49)24-33(28)25-54-27-44(16-17-44)61-40-36(62(54,57)58)23-29(2)39(50-40)59-22-21-53-18-13-34(46)14-19-53/h6-12,15,20,23-24,34,37H,13-14,16-19,21-22,25-27H2,1-5H3/t37-/m0/s1
• InChIKey: AGDSJQIWRIUXGB-QNGWXLTQSA-N
• XLogP: 7.90
• TPSA: 128.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate?

The IUPAC name of benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate (CID 175772569) is benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate.

What is the SMILES notation for benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate?

The canonical SMILES for benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate is Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)OCc2ccccc2)cc1CN1CC2(CC2)Oc2nc(OCCN3CCC(F)CC3)c(C)cc2S1(=O)=O.

What is the InChIKey of benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate?

The InChIKey is AGDSJQIWRIUXGB-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H50F4N6O6S/c1-28-11-12-32(37(43(4,5)42(56)60-26-31-9-7-6-8-10-31)35-15-20-55-38(30(35)3)51-52-41(55)45(47,48)49)24-33(28)25-54-27-44(16-17-44)61-40-36(62(54,57)58)23-29(2)39(50-40)59-22-21-53-18-13-34(46)14-19-53/h6-12,15,20,23-24,34,37H,13-14,16-19,21-22,25-27H2,1-5H3/t37-/m0/s1.

What are the key properties of benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate?

benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate has a molecular weight of 878.99 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate is sourced from PubChem (CID 175772569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).