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

C27H26ClF3N6O4 — CID 172632491

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 172632491) has the molecular formula C27H26ClF3N6O4 and a molecular weight of 590.99 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 172632491
• Molecular Formula: C27H26ClF3N6O4
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCNCC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C27H26ClF3N6O4/c1-3-19-22(36-10-8-32-9-11-36)23(39)24-25(35-26(41-24)15-6-7-33-21(12-15)40-2)37(19)14-20(38)34-18-5-4-16(13-17(18)28)27(29,30)31/h4-7,12-13,32H,3,8-11,14H2,1-2H3,(H,34,38)
• InChIKey: FSTMYIKXZXYYNB-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide (CID 172632491) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide.

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

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCNCC2)c(=O)c2oc(-c3ccnc(OC)c3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is FSTMYIKXZXYYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O4/c1-3-19-22(36-10-8-32-9-11-36)23(39)24-25(35-26(41-24)15-6-7-33-21(12-15)40-2)37(19)14-20(38)34-18-5-4-16(13-17(18)28)27(29,30)31/h4-7,12-13,32H,3,8-11,14H2,1-2H3,(H,34,38).

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 590.99 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]oxazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 172632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).