methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate

C25H25Cl2FN6O3 — CID 167156297

About methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167156297) has the molecular formula C25H25Cl2FN6O3 and a molecular weight of 547.42 g/mol. Its IUPAC name is methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 167156297
• Molecular Formula: C25H25Cl2FN6O3
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.13
• IUPAC Name: methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\c1ccc(N2CCN(C(=O)OC)CC2)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N
• InChI: InChI=1S/C25H25Cl2FN6O3/c1-14(21-18(26)13-32-24(28)22(21)27)37-16-4-5-19(29)17(11-16)23(30)15-3-6-20(31-12-15)33-7-9-34(10-8-33)25(35)36-2/h3-6,11-14,30H,7-10,29H2,1-2H3/b30-23+/t14-/m1/s1
• InChIKey: PDZIYNHUHDGJGN-GMRHKKJLSA-N
• XLogP: 4.95
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate (CID 167156297) is methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate is [H]/N=C(\c1ccc(N2CCN(C(=O)OC)CC2)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N.

What is the InChIKey of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is PDZIYNHUHDGJGN-GMRHKKJLSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O3/c1-14(21-18(26)13-32-24(28)22(21)27)37-16-4-5-19(29)17(11-16)23(30)15-3-6-20(31-12-15)33-7-9-34(10-8-33)25(35)36-2/h3-6,11-14,30H,7-10,29H2,1-2H3/b30-23+/t14-/m1/s1.

What are the key properties of methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate?

methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 547.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167156297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).