[4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C25H28Cl2FN7O2 — CID 11996724

About [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 11996724) has the molecular formula C25H28Cl2FN7O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• PubChem CID: 11996724
• Molecular Formula: C25H28Cl2FN7O2
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.17
• IUPAC Name: [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• SMILES: CC[C@H]1CN(c2nc(F)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H28Cl2FN7O2/c1-3-18-14-34(23-21(27)29-20(22(28)30-23)24-32-31-15(2)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-14H2,1-2H3/t18-/m0/s1
• InChIKey: XMKMVTGCMGMSNR-SFHVURJKSA-N
• XLogP: 4.49
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 11996724) is [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2nc(F)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The InChIKey is XMKMVTGCMGMSNR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28Cl2FN7O2/c1-3-18-14-34(23-21(27)29-20(22(28)30-23)24-32-31-15(2)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-14H2,1-2H3/t18-/m0/s1.

What are the key properties of [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

[4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 548.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[3-chloro-6-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11996724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).