2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

C26H29F3N6O4 — CID 172632497

About 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide

2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 172632497) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 172632497
• Molecular Formula: C26H29F3N6O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1c(N2CCNCC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C26H29F3N6O4/c1-3-16-20(34-8-6-30-7-9-34)21(37)19-23(39-22(32-19)15-4-5-31-18(10-15)38-2)35(16)11-17(36)33-25-12-24(13-25,14-25)26(27,28)29/h4-5,10,30H,3,6-9,11-14H2,1-2H3,(H,33,36)
• InChIKey: NJSHVQHGXXEMOT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide (CID 172632497) is 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1c(N2CCNCC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is NJSHVQHGXXEMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-3-16-20(34-8-6-30-7-9-34)21(37)19-23(39-22(32-19)15-4-5-31-18(10-15)38-2)35(16)11-17(36)33-25-12-24(13-25,14-25)26(27,28)29/h4-5,10,30H,3,6-9,11-14H2,1-2H3,(H,33,36).

What are the key properties of 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide?

2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 546.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 172632497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).