(3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

C37H45F2N7O6S — CID 146399771

About (3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

(3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 146399771) has the molecular formula C37H45F2N7O6S and a molecular weight of 753.87 g/mol. Its IUPAC name is (3S)-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-piperidin-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: (3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
• PubChem CID: 146399771
• Molecular Formula: C37H45F2N7O6S
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.31
• IUPAC Name: (3S)-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-piperidin-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@@H](c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C37H45F2N7O6S/c1-22-17-28-34(41-33(22)51-16-15-44-12-7-6-8-13-44)52-37(10-11-37)21-45(53(28,49)50)20-25-18-27(40-19-23(25)2)29(36(4,5)35(47)48)26-9-14-46-31(24(26)3)42-43-32(46)30(38)39/h9,14,17-19,29-30H,6-8,10-13,15-16,20-21H2,1-5H3,(H,47,48)/t29-/m1/s1
• InChIKey: RWEKWNOMHRJOLO-GDLZYMKVSA-N
• XLogP: 5.61
• TPSA: 152.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-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-piperidin-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 (3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (CID 146399771) is (3S)-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-piperidin-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 (3S)-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-piperidin-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 (3S)-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-piperidin-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@@H](c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O.

What is the InChIKey of (3S)-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-piperidin-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 RWEKWNOMHRJOLO-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H45F2N7O6S/c1-22-17-28-34(41-33(22)51-16-15-44-12-7-6-8-13-44)52-37(10-11-37)21-45(53(28,49)50)20-25-18-27(40-19-23(25)2)29(36(4,5)35(47)48)26-9-14-46-31(24(26)3)42-43-32(46)30(38)39/h9,14,17-19,29-30H,6-8,10-13,15-16,20-21H2,1-5H3,(H,47,48)/t29-/m1/s1.

What are the key properties of (3S)-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-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

(3S)-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-piperidin-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 753.87 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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-piperidin-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 146399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).