1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone

C18H13ClFN3O2 — CID 152891984

IUPAC1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone
SMILESCc1cc(Oc2cncc(Cl)c2)cc(C(=O)Cc2cccc(F)n2)n1
InChIInChI=1S/C18H13ClFN3O2/c1-11-5-14(25-15-6-12(19)9-21-10-15)8-16(22-11)17(24)7-13-3-2-4-18(20)23-13/h2-6,8-10H,7H2,1H3
InChIKeyUDPWBXJZXIVJDI-UHFFFAOYSA-N
MW357.77 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone

1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone (PubChem CID 152891984) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone
PubChem CID152891984
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone
SMILESCc1cc(Oc2cncc(Cl)c2)cc(C(=O)Cc2cccc(F)n2)n1
InChIInChI=1S/C18H13ClFN3O2/c1-11-5-14(25-15-6-12(19)9-21-10-15)8-16(22-11)17(24)7-13-3-2-4-18(20)23-13/h2-6,8-10H,7H2,1H3
InChIKeyUDPWBXJZXIVJDI-UHFFFAOYSA-N
XLogP4.19
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone (CID 152891984) is 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone is Cc1cc(Oc2cncc(Cl)c2)cc(C(=O)Cc2cccc(F)n2)n1.
What is the InChIKey of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone?
The InChIKey is UDPWBXJZXIVJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c1-11-5-14(25-15-6-12(19)9-21-10-15)8-16(22-11)17(24)7-13-3-2-4-18(20)23-13/h2-6,8-10H,7H2,1H3.
What are the key properties of 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone?
1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone has a molecular weight of 357.77 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-3-pyridinyl)oxy]-6-methyl-2-pyridinyl]-2-(6-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 152891984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).