2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide

C36H38F3N9O6 — CID 177160044

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 177160044) has the molecular formula C36H38F3N9O6 and a molecular weight of 749.75 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 177160044
• Molecular Formula: C36H38F3N9O6
• Molecular Weight: 749.75 g/mol
• Exact Mass: 749.29
• IUPAC Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CCC(C(F)(F)F)(CC1)CC2
• InChI: InChI=1S/C36H38F3N9O6/c1-3-23-29(45-14-16-46(17-15-45)33(52)27-24(49)5-4-22-31(27)54-20-41-22)30(51)28-32(44-48(43-28)21-6-13-40-26(18-21)53-2)47(23)19-25(50)42-35-10-7-34(8-11-35,9-12-35)36(37,38)39/h4-6,13,18,20,49H,3,7-12,14-17,19H2,1-2H3,(H,42,50)
• InChIKey: XNBDCNUIWUYGTB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 173.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide (CID 177160044) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CCC(C(F)(F)F)(CC1)CC2.

What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is XNBDCNUIWUYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N9O6/c1-3-23-29(45-14-16-46(17-15-45)33(52)27-24(49)5-4-22-31(27)54-20-41-22)30(51)28-32(44-48(43-28)21-6-13-40-26(18-21)53-2)47(23)19-25(50)42-35-10-7-34(8-11-35,9-12-35)36(37,38)39/h4-6,13,18,20,49H,3,7-12,14-17,19H2,1-2H3,(H,42,50).

What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide?

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 749.75 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 177160044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).