2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

C35H40F3N9O6 — CID 177160289

About 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160289) has the molecular formula C35H40F3N9O6 and a molecular weight of 739.76 g/mol. Its IUPAC name is 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• PubChem CID: 177160289
• Molecular Formula: C35H40F3N9O6
• Molecular Weight: 739.76 g/mol
• Exact Mass: 739.31
• IUPAC Name: 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCN(C(C)=O)CC3)nc2n1CC(=O)NC12CC(C1)[C@H](C(F)(F)F)C2
• InChI: InChI=1S/C35H40F3N9O6/c1-3-24-29(44-9-11-45(12-10-44)33(52)28-30(50)22-6-13-53-25(22)17-39-28)31(51)27-32(42-47(41-27)21-4-7-43(8-5-21)19(2)48)46(24)18-26(49)40-34-14-20(15-34)23(16-34)35(36,37)38/h4,17,20,23,50H,3,5-16,18H2,1-2H3,(H,40,49)/t20?,23-,34?/m1/s1
• InChIKey: WMZNBXICQWOEDR-HAVKMILQSA-N
• XLogP: 2.09
• TPSA: 168.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The IUPAC name of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (CID 177160289) is 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

What is the SMILES notation for 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The canonical SMILES for 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nn(C3=CCN(C(C)=O)CC3)nc2n1CC(=O)NC12CC(C1)[C@H](C(F)(F)F)C2.

What is the InChIKey of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The InChIKey is WMZNBXICQWOEDR-HAVKMILQSA-N. The full InChI is InChI=1S/C35H40F3N9O6/c1-3-24-29(44-9-11-45(12-10-44)33(52)28-30(50)22-6-13-53-25(22)17-39-28)31(51)27-32(42-47(41-27)21-4-7-43(8-5-21)19(2)48)46(24)18-26(49)40-34-14-20(15-34)23(16-34)35(36,37)38/h4,17,20,23,50H,3,5-16,18H2,1-2H3,(H,40,49)/t20?,23-,34?/m1/s1.

What are the key properties of 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 739.76 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-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-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).