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

C18H13Cl2FIN4OP — CID 164565816

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
SMILES[H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C18H13Cl2FIN4OP/c19-14-7-24-8-15(20)13(14)9-27-11-2-3-16(26-28-22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23,26,28H,9H2/b23-18+
InChIKeyYVWQUKSOTHXEHO-PTGBLXJZSA-N
MW549.11 g/mol
LogP6.27
Rot. Bonds7

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

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline (PubChem CID 164565816) has the molecular formula C18H13Cl2FIN4OP and a molecular weight of 549.11 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
PubChem CID164565816
Molecular FormulaC18H13Cl2FIN4OP
Molecular Weight549.11 g/mol
Exact Mass547.92
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
SMILES[H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C18H13Cl2FIN4OP/c19-14-7-24-8-15(20)13(14)9-27-11-2-3-16(26-28-22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23,26,28H,9H2/b23-18+
InChIKeyYVWQUKSOTHXEHO-PTGBLXJZSA-N
XLogP6.27
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 56.27
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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Related Compounds

methyl 5-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridine-2-carboxylate
CID 171820603
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
CID 170708961
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-N-methylpyridin-2-amine;cyclopropanecarbaldehyde
CID 166462417
5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]pyridin-2-amine
CID 156804577
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridine-3-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164566173
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carboximidoyl]aniline
CID 164565862
4-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 164565855
N-(cyclopropylmethyl)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-4-fluoro-2-pyridinyl]-3-methylazetidin-3-amine
CID 170708814
3-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 164565886
ethyl 2-[5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 164565870
5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 166462316
2-[1-(azetidin-3-yl)pyrazole-4-carboximidoyl]-4-[(3,5-dichloro-4-pyridinyl)methoxy]aniline
CID 164565610

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline (CID 164565816) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline is [H]/N=C(\c1ccc(F)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The InChIKey is YVWQUKSOTHXEHO-PTGBLXJZSA-N. The full InChI is InChI=1S/C18H13Cl2FIN4OP/c19-14-7-24-8-15(20)13(14)9-27-11-2-3-16(26-28-22)12(5-11)18(23)10-1-4-17(21)25-6-10/h1-8,23,26,28H,9H2/b23-18+.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline has a molecular weight of 549.11 g/mol, XLogP of 6.27, 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-(6-fluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline is sourced from PubChem (CID 164565816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).