3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

C36H43F2N7O6S — CID 146399770

About 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 146399770) has the molecular formula C36H43F2N7O6S and a molecular weight of 739.85 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
• PubChem CID: 146399770
• Molecular Formula: C36H43F2N7O6S
• Molecular Weight: 739.85 g/mol
• Exact Mass: 739.30
• IUPAC Name: 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
• SMILES: Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C36H43F2N7O6S/c1-21-16-27-33(40-32(21)50-15-14-43-11-6-7-12-43)51-36(9-10-36)20-44(52(27,48)49)19-24-17-26(39-18-22(24)2)28(35(4,5)34(46)47)25-8-13-45-30(23(25)3)41-42-31(45)29(37)38/h8,13,16-18,28-29H,6-7,9-12,14-15,19-20H2,1-5H3,(H,46,47)
• InChIKey: SMIXIPAHMKLLEE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 152.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (CID 146399770) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid is Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O.

What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The InChIKey is SMIXIPAHMKLLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O6S/c1-21-16-27-33(40-32(21)50-15-14-43-11-6-7-12-43)51-36(9-10-36)20-44(52(27,48)49)19-24-17-26(39-18-22(24)2)28(35(4,5)34(46)47)25-8-13-45-30(23(25)3)41-42-31(45)29(37)38/h8,13,16-18,28-29H,6-7,9-12,14-15,19-20H2,1-5H3,(H,46,47).

What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid has a molecular weight of 739.85 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146399770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).