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

C39H50F2N6O8S — CID 146372698

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

methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 146372698) has the molecular formula C39H50F2N6O8S and a molecular weight of 800.93 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 146372698
• Molecular Formula: C39H50F2N6O8S
• Molecular Weight: 800.93 g/mol
• Exact Mass: 800.34
• IUPAC Name: methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)C(c1ccc(C)c(CN2CC3(CCOCC3)Oc3nc(OCCN4CCOCC4)ccc3S2(O)O)c1)c1ccn2c(C(F)F)nnc2c1C
• InChI: InChI=1S/C39H50F2N6O8S/c1-25-6-7-27(32(38(3,4)37(48)51-5)29-10-13-47-34(26(29)2)43-44-35(47)33(40)41)22-28(25)23-46-24-39(11-17-52-18-12-39)55-36-30(56(46,49)50)8-9-31(42-36)54-21-16-45-14-19-53-20-15-45/h6-10,13,22,32-33,49-50H,11-12,14-21,23-24H2,1-5H3
• InChIKey: VACSYWHZFVQAQO-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 153.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.93
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 146372698) is methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

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

The canonical SMILES for methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CN2CC3(CCOCC3)Oc3nc(OCCN4CCOCC4)ccc3S2(O)O)c1)c1ccn2c(C(F)F)nnc2c1C.

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

The InChIKey is VACSYWHZFVQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2N6O8S/c1-25-6-7-27(32(38(3,4)37(48)51-5)29-10-13-47-34(26(29)2)43-44-35(47)33(40)41)22-28(25)23-46-24-39(11-17-52-18-12-39)55-36-30(56(46,49)50)8-9-31(42-36)54-21-16-45-14-19-53-20-15-45/h6-10,13,22,32-33,49-50H,11-12,14-21,23-24H2,1-5H3.

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

methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 800.93 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[1,1-dihydroxy-7-(2-morpholin-4-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).