2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide

C34H39F3N8O6 — CID 177160057

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide (PubChem CID 177160057) has the molecular formula C34H39F3N8O6 and a molecular weight of 712.73 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide
• PubChem CID: 177160057
• Molecular Formula: C34H39F3N8O6
• Molecular Weight: 712.73 g/mol
• Exact Mass: 712.29
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC1C[C@@H](C(F)(F)F)C2CC1C2
• InChI: InChI=1S/C34H39F3N8O6/c1-2-24-29(42-6-8-43(9-7-42)33(49)28-30(47)21-5-12-51-25(21)16-38-28)31(48)27-32(41-45(40-27)20-3-10-50-11-4-20)44(24)17-26(46)39-23-15-22(34(35,36)37)18-13-19(23)14-18/h3,16,18-19,22-23,47H,2,4-15,17H2,1H3,(H,39,46)/t18?,19?,22-,23?/m1/s1
• InChIKey: JZRXWQPMIADOAU-CPKBAHJLSA-N
• XLogP: 2.51
• TPSA: 156.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.73
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide (CID 177160057) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC1C[C@@H](C(F)(F)F)C2CC1C2.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide?

The InChIKey is JZRXWQPMIADOAU-CPKBAHJLSA-N. The full InChI is InChI=1S/C34H39F3N8O6/c1-2-24-29(42-6-8-43(9-7-42)33(49)28-30(47)21-5-12-51-25(21)16-38-28)31(48)27-32(41-45(40-27)20-3-10-50-11-4-20)44(24)17-26(46)39-23-15-22(34(35,36)37)18-13-19(23)14-18/h3,16,18-19,22-23,47H,2,4-15,17H2,1H3,(H,39,46)/t18?,19?,22-,23?/m1/s1.

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide has a molecular weight of 712.73 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[(4R)-4-(trifluoromethyl)-2-bicyclo[3.1.1]heptanyl]acetamide is sourced from PubChem (CID 177160057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).