tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

C43H59F2N7O7S — CID 146372391

About tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (PubChem CID 146372391) has the molecular formula C43H59F2N7O7S and a molecular weight of 856.05 g/mol. Its IUPAC name is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
• PubChem CID: 146372391
• Molecular Formula: C43H59F2N7O7S
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.42
• IUPAC Name: tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
• SMILES: Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)OC(C)(C)C)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(O)O
• InChI: InChI=1S/C43H59F2N7O7S/c1-27-22-33-39(47-38(27)57-21-18-50-15-10-9-11-16-50)58-43(13-19-56-20-14-43)26-51(60(33,54)55)25-30-23-32(46-24-28(30)2)34(42(7,8)40(53)59-41(4,5)6)31-12-17-52-36(29(31)3)48-49-37(52)35(44)45/h12,17,22-24,34-35,54-55H,9-11,13-16,18-21,25-26H2,1-8H3
• InChIKey: RCZDXGCAVQZPQF-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 156.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?

The IUPAC name of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (CID 146372391) is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.

What is the SMILES notation for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?

The canonical SMILES for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)OC(C)(C)C)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(O)O.

What is the InChIKey of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?

The InChIKey is RCZDXGCAVQZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59F2N7O7S/c1-27-22-33-39(47-38(27)57-21-18-50-15-10-9-11-16-50)58-43(13-19-56-20-14-43)26-51(60(33,54)55)25-30-23-32(46-24-28(30)2)34(42(7,8)40(53)59-41(4,5)6)31-12-17-52-36(29(31)3)48-49-37(52)35(44)45/h12,17,22-24,34-35,54-55H,9-11,13-16,18-21,25-26H2,1-8H3.

What are the key properties of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?

tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate has a molecular weight of 856.05 g/mol, XLogP of 8.21, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).