5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

C27H33Cl2N7 — CID 11853669

About 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 11853669) has the molecular formula C27H33Cl2N7 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
• PubChem CID: 11853669
• Molecular Formula: C27H33Cl2N7
• Molecular Weight: 526.52 g/mol
• Exact Mass: 525.22
• IUPAC Name: 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
• SMILES: CC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C#N)CC1
• InChI: InChI=1S/C27H33Cl2N7/c1-2-23-18-35(27-25(29)14-21(16-33-27)26-31-7-8-32-26)11-12-36(23)24-5-9-34(10-6-24)17-19-3-4-22(28)13-20(19)15-30/h3-4,13-14,16,23-24H,2,5-12,17-18H2,1H3,(H,31,32)/t23-/m0/s1
• InChIKey: UAUHTHHCGUCTBH-QHCPKHFHSA-N
• XLogP: 4.18
• TPSA: 70.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?

The IUPAC name of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 11853669) is 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is CC[C@H]1CN(c2ncc(C3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C#N)CC1.

What is the InChIKey of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?

The InChIKey is UAUHTHHCGUCTBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33Cl2N7/c1-2-23-18-35(27-25(29)14-21(16-33-27)26-31-7-8-32-26)11-12-36(23)24-5-9-34(10-6-24)17-19-3-4-22(28)13-20(19)15-30/h3-4,13-14,16,23-24H,2,5-12,17-18H2,1H3,(H,31,32)/t23-/m0/s1.

What are the key properties of 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?

5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 526.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11853669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).