[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C52H63Cl2F2N11O5 — CID 159389748

About [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159389748) has the molecular formula C52H63Cl2F2N11O5 and a molecular weight of 1031.05 g/mol. Its IUPAC name is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• PubChem CID: 159389748
• Molecular Formula: C52H63Cl2F2N11O5
• Molecular Weight: 1031.05 g/mol
• Exact Mass: 1029.44
• IUPAC Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
• InChI: InChI=1S/C26H31ClFN7O2.C26H32ClFN4O3/c1-3-18-15-34(23-7-6-22(30-16(23)2)24-31-32-26(29)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)17-4-5-20(27)21(28)14-17;1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h4-7,14,18-19H,3,8-13,15H2,1-2H3,(H2,29,32);5-8,15,19-20H,4,9-14,16H2,1-3H3/t18-;19-/m00/s1
• InChIKey: LLYOVORZJGSOSB-NCBSXXLDSA-N
• XLogP: 8.19
• TPSA: 170.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.05
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159389748) is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

What is the SMILES notation for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The canonical SMILES for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.

What is the InChIKey of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The InChIKey is LLYOVORZJGSOSB-NCBSXXLDSA-N. The full InChI is InChI=1S/C26H31ClFN7O2.C26H32ClFN4O3/c1-3-18-15-34(23-7-6-22(30-16(23)2)24-31-32-26(29)37-24)12-13-35(18)19-8-10-33(11-9-19)25(36)17-4-5-20(27)21(28)14-17;1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h4-7,14,18-19H,3,8-13,15H2,1-2H3,(H2,29,32);5-8,15,19-20H,4,9-14,16H2,1-3H3/t18-;19-/m00/s1.

What are the key properties of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 1031.05 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chloro-3-fluorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159389748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).