5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide

C26H31ClFN7O — CID 143544895

About 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide

5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide (PubChem CID 143544895) has the molecular formula C26H31ClFN7O and a molecular weight of 512.03 g/mol. Its IUPAC name is 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide
• PubChem CID: 143544895
• Molecular Formula: C26H31ClFN7O
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.23
• IUPAC Name: 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide
• SMILES: CCC1CN(c2ccc(/C(N)=N/C#N)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1
• InChI: InChI=1S/C26H31ClFN7O/c1-3-19-15-34(24-7-6-23(32-17(24)2)25(30)31-16-29)12-13-35(19)20-8-10-33(11-9-20)26(36)18-4-5-21(27)22(28)14-18/h4-7,14,19-20H,3,8-13,15H2,1-2H3,(H2,30,31)
• InChIKey: RVGWTCJUAGDZCI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide?

The IUPAC name of 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide (CID 143544895) is 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide.

What is the SMILES notation for 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide?

The canonical SMILES for 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide is CCC1CN(c2ccc(/C(N)=N/C#N)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.

What is the InChIKey of 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide?

The InChIKey is RVGWTCJUAGDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O/c1-3-19-15-34(24-7-6-23(32-17(24)2)25(30)31-16-29)12-13-35(19)20-8-10-33(11-9-20)26(36)18-4-5-21(27)22(28)14-18/h4-7,14,19-20H,3,8-13,15H2,1-2H3,(H2,30,31).

What are the key properties of 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide?

5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide has a molecular weight of 512.03 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N'-cyano-6-methylpyridine-2-carboximidamide is sourced from PubChem (CID 143544895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).