tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate

C41H53F2N7O6S — CID 153453747

About tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate

tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate (PubChem CID 153453747) has the molecular formula C41H53F2N7O6S and a molecular weight of 809.98 g/mol. Its IUPAC name is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate
• PubChem CID: 153453747
• Molecular Formula: C41H53F2N7O6S
• Molecular Weight: 809.98 g/mol
• Exact Mass: 809.37
• IUPAC Name: tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate
• SMILES: Cc1ccc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)OC(C)(C)C)nc1CN1CC2(CC2)Oc2nc(OCCN3CCCCC3)c(C)cc2S1(=O)=O
• InChI: InChI=1S/C41H53F2N7O6S/c1-25-12-13-29(32(40(7,8)38(51)56-39(4,5)6)28-14-19-50-34(27(28)3)46-47-35(50)33(42)43)44-30(25)23-49-24-41(15-16-41)55-37-31(57(49,52)53)22-26(2)36(45-37)54-21-20-48-17-10-9-11-18-48/h12-14,19,22,32-33H,9-11,15-18,20-21,23-24H2,1-8H3
• InChIKey: DKYKKXYCPOTWEF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 141.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate?

The IUPAC name of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate (CID 153453747) is tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate.

What is the SMILES notation for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate?

The canonical SMILES for tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate is Cc1ccc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)OC(C)(C)C)nc1CN1CC2(CC2)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]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate?

The InChIKey is DKYKKXYCPOTWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N7O6S/c1-25-12-13-29(32(40(7,8)38(51)56-39(4,5)6)28-14-19-50-34(27(28)3)46-47-35(50)33(42)43)44-30(25)23-49-24-41(15-16-41)55-37-31(57(49,52)53)22-26(2)36(45-37)54-21-20-48-17-10-9-11-18-48/h12-14,19,22,32-33H,9-11,15-18,20-21,23-24H2,1-8H3.

What are the key properties of tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate?

tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate has a molecular weight of 809.98 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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]-2,2-dimethyl-3-[5-methyl-6-[[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]propanoate is sourced from PubChem (CID 153453747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).