N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide

C23H23ClIN5O — CID 170125191

About N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide

N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 170125191) has the molecular formula C23H23ClIN5O and a molecular weight of 547.83 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 170125191
• Molecular Formula: C23H23ClIN5O
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.06
• IUPAC Name: N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cn2)C[C@H](C)N1I
• InChI: InChI=1S/C23H23ClIN5O/c1-15-13-29(14-16(2)30(15)25)22-9-6-17(12-27-22)23(31)28-18-7-8-20(24)19(11-18)21-5-3-4-10-26-21/h3-12,15-16H,13-14H2,1-2H3,(H,28,31)/t15-,16+
• InChIKey: ZYXMZVWTQMXSHT-IYBDPMFKSA-N
• XLogP: 5.30
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide (CID 170125191) is N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cn2)C[C@H](C)N1I.

What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZYXMZVWTQMXSHT-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H23ClIN5O/c1-15-13-29(14-16(2)30(15)25)22-9-6-17(12-27-22)23(31)28-18-7-8-20(24)19(11-18)21-5-3-4-10-26-21/h3-12,15-16H,13-14H2,1-2H3,(H,28,31)/t15-,16+.

What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide?

N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 547.83 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S,5R)-4-iodo-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170125191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).