4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline

C19H14Cl2F2N4O — CID 170708865

IUPAC4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H14Cl2F2N4O/c1-9(17-13(20)7-26-8-14(17)21)28-11-2-3-16(24)12(5-11)18(25)10-4-15(22)19(23)27-6-10/h2-9,25H,24H2,1H3/b25-18+/t9-/m1/s1
InChIKeyKRJMZQIQXJNKGV-FJFRIAGKSA-N
MW423.25 g/mol
LogP5.20
Rot. Bonds5

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline (PubChem CID 170708865) has the molecular formula C19H14Cl2F2N4O and a molecular weight of 423.25 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline
PubChem CID170708865
Molecular FormulaC19H14Cl2F2N4O
Molecular Weight423.25 g/mol
Exact Mass422.05
IUPAC Name4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C19H14Cl2F2N4O/c1-9(17-13(20)7-26-8-14(17)21)28-11-2-3-16(24)12(5-11)18(25)10-4-15(22)19(23)27-6-10/h2-9,25H,24H2,1H3/b25-18+/t9-/m1/s1
InChIKeyKRJMZQIQXJNKGV-FJFRIAGKSA-N
XLogP5.20
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.25
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline (CID 170708865) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline is [H]/N=C(\c1cnc(F)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline?
The InChIKey is KRJMZQIQXJNKGV-FJFRIAGKSA-N. The full InChI is InChI=1S/C19H14Cl2F2N4O/c1-9(17-13(20)7-26-8-14(17)21)28-11-2-3-16(24)12(5-11)18(25)10-4-15(22)19(23)27-6-10/h2-9,25H,24H2,1H3/b25-18+/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline?
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline has a molecular weight of 423.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)aniline is sourced from PubChem (CID 170708865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).