2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C35H34F3N9O6 — CID 177160175

About 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 177160175) has the molecular formula C35H34F3N9O6 and a molecular weight of 733.71 g/mol. Its IUPAC name is 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 177160175
• Molecular Formula: C35H34F3N9O6
• Molecular Weight: 733.71 g/mol
• Exact Mass: 733.26
• IUPAC Name: 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@@H]3CC[C@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C35H34F3N9O6/c1-3-20-28(44-10-11-45(22-6-5-21(22)44)32(51)26-23(48)7-4-19-30(26)53-17-40-19)29(50)27-31(43-47(42-27)18-8-9-39-25(12-18)52-2)46(20)13-24(49)41-34-14-33(15-34,16-34)35(36,37)38/h4,7-9,12,17,21-22,48H,3,5-6,10-11,13-16H2,1-2H3,(H,41,49)/t21-,22-,33?,34?/m1/s1
• InChIKey: UBAARDADIYUNMY-OPGAYYHOSA-N
• XLogP: 3.49
• TPSA: 173.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 177160175) is 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@@H]3CC[C@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is UBAARDADIYUNMY-OPGAYYHOSA-N. The full InChI is InChI=1S/C35H34F3N9O6/c1-3-20-28(44-10-11-45(22-6-5-21(22)44)32(51)26-23(48)7-4-19-30(26)53-17-40-19)29(50)27-31(43-47(42-27)18-8-9-39-25(12-18)52-2)46(20)13-24(49)41-34-14-33(15-34,16-34)35(36,37)38/h4,7-9,12,17,21-22,48H,3,5-6,10-11,13-16H2,1-2H3,(H,41,49)/t21-,22-,33?,34?/m1/s1.

What are the key properties of 2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[5-ethyl-6-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 733.71 g/mol, XLogP of 3.49, 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-[(1R,6R)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 177160175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).