4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline

C18H11Cl2F3IN4OP — CID 170708883

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1NPI
InChIInChI=1S/C18H11Cl2F3IN4OP/c19-11-5-26-6-12(20)10(11)7-29-16-2-9(15(28-30-24)3-13(16)21)17(25)8-1-14(22)18(23)27-4-8/h1-6,25,28,30H,7H2/b25-17+
InChIKeyCTDQEJYACWXSNO-KOEQRZSOSA-N
MW585.09 g/mol
LogP6.55
Rot. Bonds7

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline (PubChem CID 170708883) has the molecular formula C18H11Cl2F3IN4OP and a molecular weight of 585.09 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline
PubChem CID170708883
Molecular FormulaC18H11Cl2F3IN4OP
Molecular Weight585.09 g/mol
Exact Mass583.90
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1NPI
InChIInChI=1S/C18H11Cl2F3IN4OP/c19-11-5-26-6-12(20)10(11)7-29-16-2-9(15(28-30-24)3-13(16)21)17(25)8-1-14(22)18(23)27-4-8/h1-6,25,28,30H,7H2/b25-17+
InChIKeyCTDQEJYACWXSNO-KOEQRZSOSA-N
XLogP6.55
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.09
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline (CID 170708883) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline is [H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1NPI.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline?
The InChIKey is CTDQEJYACWXSNO-KOEQRZSOSA-N. The full InChI is InChI=1S/C18H11Cl2F3IN4OP/c19-11-5-26-6-12(20)10(11)7-29-16-2-9(15(28-30-24)3-13(16)21)17(25)8-1-14(22)18(23)27-4-8/h1-6,25,28,30H,7H2/b25-17+.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline has a molecular weight of 585.09 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-5-fluoro-N-iodophosphanylaniline is sourced from PubChem (CID 170708883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).