5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile

C20H14Cl2FIN5OP — CID 170708961

About 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile (PubChem CID 170708961) has the molecular formula C20H14Cl2FIN5OP and a molecular weight of 588.15 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
• PubChem CID: 170708961
• Molecular Formula: C20H14Cl2FIN5OP
• Molecular Weight: 588.15 g/mol
• Exact Mass: 586.93
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(F)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NPI
• InChI: InChI=1S/C20H14Cl2FIN5OP/c1-10(18-15(21)8-27-9-16(18)22)30-13-2-3-17(29-31-24)14(5-13)19(26)12-4-11(6-25)20(23)28-7-12/h2-5,7-10,26,29,31H,1H3/b26-19+/t10-/m1/s1
• InChIKey: XOTLFYAPQLPUDQ-RKASEQLSSA-N
• XLogP: 6.71
• TPSA: 94.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile (CID 170708961) is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile is [H]/N=C(\c1cnc(F)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NPI.

What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile?

The InChIKey is XOTLFYAPQLPUDQ-RKASEQLSSA-N. The full InChI is InChI=1S/C20H14Cl2FIN5OP/c1-10(18-15(21)8-27-9-16(18)22)30-13-2-3-17(29-31-24)14(5-13)19(26)12-4-11(6-25)20(23)28-7-12/h2-5,7-10,26,29,31H,1H3/b26-19+/t10-/m1/s1.

What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile?

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile has a molecular weight of 588.15 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 170708961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).