4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile

C35H37ClN8O2 — CID 143279144

About 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile

4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 143279144) has the molecular formula C35H37ClN8O2 and a molecular weight of 637.19 g/mol. Its IUPAC name is 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
• PubChem CID: 143279144
• Molecular Formula: C35H37ClN8O2
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.27
• IUPAC Name: 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile
• SMILES: CC[C@H]1CN(c2ncc(C3NCCN3C(=O)c3ccc(C#N)cc3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C35H37ClN8O2/c1-2-29-23-42(17-18-43(29)30-11-14-41(15-12-30)34(45)26-7-3-24(20-37)4-8-26)33-31(36)19-28(22-40-33)32-39-13-16-44(32)35(46)27-9-5-25(21-38)6-10-27/h3-10,19,22,29-30,32,39H,2,11-18,23H2,1H3/t29-,32?/m0/s1
• InChIKey: OCTXTPBOAOCSRI-QGFKTNLFSA-N
• XLogP: 4.43
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?

The IUPAC name of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile (CID 143279144) is 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?

The canonical SMILES for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile is CC[C@H]1CN(c2ncc(C3NCCN3C(=O)c3ccc(C#N)cc3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?

The InChIKey is OCTXTPBOAOCSRI-QGFKTNLFSA-N. The full InChI is InChI=1S/C35H37ClN8O2/c1-2-29-23-42(17-18-43(29)30-11-14-41(15-12-30)34(45)26-7-3-24(20-37)4-8-26)33-31(36)19-28(22-40-33)32-39-13-16-44(32)35(46)27-9-5-25(21-38)6-10-27/h3-10,19,22,29-30,32,39H,2,11-18,23H2,1H3/t29-,32?/m0/s1.

What are the key properties of 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile?

4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 637.19 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-4-[3-chloro-5-[1-(4-cyanobenzoyl)imidazolidin-2-yl]-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 143279144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).