[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone

C32H38ClN7O — CID 59772552

About [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone

[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone (PubChem CID 59772552) has the molecular formula C32H38ClN7O and a molecular weight of 572.16 g/mol. Its IUPAC name is [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
• PubChem CID: 59772552
• Molecular Formula: C32H38ClN7O
• Molecular Weight: 572.16 g/mol
• Exact Mass: 571.28
• IUPAC Name: [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
• SMILES: CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1
• InChI: InChI=1S/C32H38ClN7O/c1-4-26-21-38(31-29(33)19-25(20-36-31)30-34-13-14-35-30)17-18-39(26)27-11-15-37(16-12-27)32(41)24-7-9-28(10-8-24)40-22(2)5-6-23(40)3/h5-10,13-14,19-20,26-27H,4,11-12,15-18,21H2,1-3H3,(H,34,35)/t26-/m0/s1
• InChIKey: VOCVSZNAIOSBBH-SANMLTNESA-N
• XLogP: 5.74
• TPSA: 73.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.16
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone (CID 59772552) is [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone.

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

The canonical SMILES for [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(=O)c2ccc(-n3c(C)ccc3C)cc2)CC1.

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

The InChIKey is VOCVSZNAIOSBBH-SANMLTNESA-N. The full InChI is InChI=1S/C32H38ClN7O/c1-4-26-21-38(31-29(33)19-25(20-36-31)30-34-13-14-35-30)17-18-39(26)27-11-15-37(16-12-27)32(41)24-7-9-28(10-8-24)40-22(2)5-6-23(40)3/h5-10,13-14,19-20,26-27H,4,11-12,15-18,21H2,1-3H3,(H,34,35)/t26-/m0/s1.

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

[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone has a molecular weight of 572.16 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone is sourced from PubChem (CID 59772552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).