[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone

C27H33F2N7O2 — CID 163904013

About [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 163904013) has the molecular formula C27H33F2N7O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
• PubChem CID: 163904013
• Molecular Formula: C27H33F2N7O2
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.27
• IUPAC Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone
• SMILES: CCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C27H33F2N7O2/c1-3-4-20-16-35(24-8-7-23(31-17(24)2)25-32-33-27(30)38-25)13-14-36(20)19-9-11-34(12-10-19)26(37)18-5-6-21(28)22(29)15-18/h5-8,15,19-20H,3-4,9-14,16H2,1-2H3,(H2,30,33)/t20-/m0/s1
• InChIKey: QMIKVRIAOYUMER-FQEVSTJZSA-N
• XLogP: 3.90
• TPSA: 104.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?

The IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone (CID 163904013) is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone.

What is the SMILES notation for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?

The canonical SMILES for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone is CCC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(F)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-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?

The InChIKey is QMIKVRIAOYUMER-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33F2N7O2/c1-3-4-20-16-35(24-8-7-23(31-17(24)2)25-32-33-27(30)38-25)13-14-36(20)19-9-11-34(12-10-19)26(37)18-5-6-21(28)22(29)15-18/h5-8,15,19-20H,3-4,9-14,16H2,1-2H3,(H2,30,33)/t20-/m0/s1.

What are the key properties of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone?

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 525.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-propylpiperazin-1-yl]piperidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 163904013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).