(4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

C26H30Cl2F2N8O2 — CID 58767989

About (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58767989) has the molecular formula C26H30Cl2F2N8O2 and a molecular weight of 595.48 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 58767989
• Molecular Formula: C26H30Cl2F2N8O2
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.18
• IUPAC Name: (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5cc(F)c(Cl)cc5F)CC4)[C@@H](CC)C3)c(Cl)n2)o1
• InChI: InChI=1S/C26H30Cl2F2N8O2/c1-3-15-14-37(23-22(28)33-21(13-32-23)24-34-35-26(40-24)31-4-2)9-10-38(15)16-5-7-36(8-6-16)25(39)17-11-20(30)18(27)12-19(17)29/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,35)/t15-/m0/s1
• InChIKey: NLCLFOOFNOUAMN-HNNXBMFYSA-N
• XLogP: 4.75
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone (CID 58767989) is (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5cc(F)c(Cl)cc5F)CC4)[C@@H](CC)C3)c(Cl)n2)o1.

What is the InChIKey of (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is NLCLFOOFNOUAMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30Cl2F2N8O2/c1-3-15-14-37(23-22(28)33-21(13-32-23)24-34-35-26(40-24)31-4-2)9-10-38(15)16-5-7-36(8-6-16)25(39)17-11-20(30)18(27)12-19(17)29/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,35)/t15-/m0/s1.

What are the key properties of (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone?

(4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 595.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2,5-difluorophenyl)-[4-[(2S)-4-[3-chloro-5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58767989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).