3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole

C34H31Cl4F2IN8O2 — CID 162051769

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole
SMILESCC(Oc1cc(-c2nccn2C)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(I)cnc1N)c1c(Cl)ccc(F)c1Cl.Cn1ccnc1
InChIInChI=1S/C17H15Cl2FN4O.C13H10Cl2FIN2O.C4H6N2/c1-9(14-11(18)3-4-12(20)15(14)19)25-13-7-10(8-23-16(13)21)17-22-5-6-24(17)2;1-6(11-8(14)2-3-9(16)12(11)15)20-10-4-7(17)5-19-13(10)18;1-6-3-2-5-4-6/h3-9H,1-2H3,(H2,21,23);2-6H,1H3,(H2,18,19);2-4H,1H3
InChIKeyYYQHHLWDKDZHDD-UHFFFAOYSA-N
MW890.39 g/mol
LogP9.92
Rot. Bonds7

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole (PubChem CID 162051769) has the molecular formula C34H31Cl4F2IN8O2 and a molecular weight of 890.39 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole
PubChem CID162051769
Molecular FormulaC34H31Cl4F2IN8O2
Molecular Weight890.39 g/mol
Exact Mass888.03
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole
SMILESCC(Oc1cc(-c2nccn2C)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(I)cnc1N)c1c(Cl)ccc(F)c1Cl.Cn1ccnc1
InChIInChI=1S/C17H15Cl2FN4O.C13H10Cl2FIN2O.C4H6N2/c1-9(14-11(18)3-4-12(20)15(14)19)25-13-7-10(8-23-16(13)21)17-22-5-6-24(17)2;1-6(11-8(14)2-3-9(16)12(11)15)20-10-4-7(17)5-19-13(10)18;1-6-3-2-5-4-6/h3-9H,1-2H3,(H2,21,23);2-6H,1H3,(H2,18,19);2-4H,1H3
InChIKeyYYQHHLWDKDZHDD-UHFFFAOYSA-N
XLogP9.92
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.39
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole (CID 162051769) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole is CC(Oc1cc(-c2nccn2C)cnc1N)c1c(Cl)ccc(F)c1Cl.CC(Oc1cc(I)cnc1N)c1c(Cl)ccc(F)c1Cl.Cn1ccnc1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole?
The InChIKey is YYQHHLWDKDZHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O.C13H10Cl2FIN2O.C4H6N2/c1-9(14-11(18)3-4-12(20)15(14)19)25-13-7-10(8-23-16(13)21)17-22-5-6-24(17)2;1-6(11-8(14)2-3-9(16)12(11)15)20-10-4-7(17)5-19-13(10)18;1-6-3-2-5-4-6/h3-9H,1-2H3,(H2,21,23);2-6H,1H3,(H2,18,19);2-4H,1H3.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole has a molecular weight of 890.39 g/mol, XLogP of 9.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-iodopyridin-2-amine;3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-methylimidazol-2-yl)pyridin-2-amine;1-methylimidazole is sourced from PubChem (CID 162051769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).