[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C25H29ClF3N9O3 — CID 11997918

About [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 11997918) has the molecular formula C25H29ClF3N9O3 and a molecular weight of 596.01 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• PubChem CID: 11997918
• Molecular Formula: C25H29ClF3N9O3
• Molecular Weight: 596.01 g/mol
• Exact Mass: 595.20
• IUPAC Name: [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H29ClF3N9O3/c1-2-15-13-37(21-19(26)32-18(20(30)33-21)22-34-35-24(31)40-22)11-12-38(15)16-7-9-36(10-8-16)23(39)14-3-5-17(6-4-14)41-25(27,28)29/h3-6,15-16H,2,7-13H2,1H3,(H2,30,33)(H2,31,35)/t15-/m0/s1
• InChIKey: IZWAJLDYALUNKN-HNNXBMFYSA-N
• XLogP: 3.45
• TPSA: 152.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.01
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The IUPAC name of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 11997918) is [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

What is the SMILES notation for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The canonical SMILES for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

The InChIKey is IZWAJLDYALUNKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29ClF3N9O3/c1-2-15-13-37(21-19(26)32-18(20(30)33-21)22-34-35-24(31)40-22)11-12-38(15)16-7-9-36(10-8-16)23(39)14-3-5-17(6-4-14)41-25(27,28)29/h3-6,15-16H,2,7-13H2,1H3,(H2,30,33)(H2,31,35)/t15-/m0/s1.

What are the key properties of [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?

[4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 596.01 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-amino-5-(5-amino-1,3,4-oxadiazol-2-yl)-3-chloropyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 11997918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).