methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate

C39H48F2N6O8S — CID 153453779

About methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate

methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate (PubChem CID 153453779) has the molecular formula C39H48F2N6O8S and a molecular weight of 798.91 g/mol. Its IUPAC name is methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate
• PubChem CID: 153453779
• Molecular Formula: C39H48F2N6O8S
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.32
• IUPAC Name: methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate
• SMILES: COC(=O)C(C)(C)[C@@H](c1ccc(C)c(CN2CC3(CCOCC3)Oc3nc(OCCN4CCOCC4)ccc3S2(=O)=O)c1)c1ccn2c(C(F)F)nnc2c1C
• InChI: InChI=1S/C39H48F2N6O8S/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/h6-10,13,22,32-33H,11-12,14-21,23-24H2,1-5H3/t32-/m0/s1
• InChIKey: AODJXISXSQQCCA-YTTGMZPUSA-N
• XLogP: 4.85
• TPSA: 146.92 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

The IUPAC name of methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate (CID 153453779) is methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate.

What is the SMILES notation for methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

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

What is the InChIKey of methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

The InChIKey is AODJXISXSQQCCA-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H48F2N6O8S/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/h6-10,13,22,32-33H,11-12,14-21,23-24H2,1-5H3/t32-/m0/s1.

What are the key properties of methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate?

methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate has a molecular weight of 798.91 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 153453779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).