5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine

C24H30Cl2FN9O — CID 11997760

About 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine

5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 11997760) has the molecular formula C24H30Cl2FN9O and a molecular weight of 550.47 g/mol. Its IUPAC name is 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 11997760
• Molecular Formula: C24H30Cl2FN9O
• Molecular Weight: 550.47 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C24H30Cl2FN9O/c1-2-16-13-35(22-20(26)30-19(21(28)31-22)23-32-33-24(29)37-23)9-10-36(16)17-5-7-34(8-6-17)12-14-3-4-15(25)11-18(14)27/h3-4,11,16-17H,2,5-10,12-13H2,1H3,(H2,28,31)(H2,29,33)/t16-/m0/s1
• InChIKey: CDSGWTNUNQCVCD-INIZCTEOSA-N
• XLogP: 3.70
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine (CID 11997760) is 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine.

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

The canonical SMILES for 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(N)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

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

The InChIKey is CDSGWTNUNQCVCD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30Cl2FN9O/c1-2-16-13-35(22-20(26)30-19(21(28)31-22)23-32-33-24(29)37-23)9-10-36(16)17-5-7-34(8-6-17)12-14-3-4-15(25)11-18(14)27/h3-4,11,16-17H,2,5-10,12-13H2,1H3,(H2,28,31)(H2,29,33)/t16-/m0/s1.

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

5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 550.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazin-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11997760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).