methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate

C16H16ClFN4O3 — CID 146243631

IUPACmethyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(Oc2cnc(N3CCNCC3)c(F)c2)c1
InChIInChI=1S/C16H16ClFN4O3/c1-24-16(23)10-6-13(17)21-14(7-10)25-11-8-12(18)15(20-9-11)22-4-2-19-3-5-22/h6-9,19H,2-5H2,1H3
InChIKeyHQPYTVINOWBARL-UHFFFAOYSA-N
MW366.78 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate

methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate (PubChem CID 146243631) has the molecular formula C16H16ClFN4O3 and a molecular weight of 366.78 g/mol. Its IUPAC name is methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
PubChem CID146243631
Molecular FormulaC16H16ClFN4O3
Molecular Weight366.78 g/mol
Exact Mass366.09
IUPAC Namemethyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(Oc2cnc(N3CCNCC3)c(F)c2)c1
InChIInChI=1S/C16H16ClFN4O3/c1-24-16(23)10-6-13(17)21-14(7-10)25-11-8-12(18)15(20-9-11)22-4-2-19-3-5-22/h6-9,19H,2-5H2,1H3
InChIKeyHQPYTVINOWBARL-UHFFFAOYSA-N
XLogP2.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate (CID 146243631) is methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(Oc2cnc(N3CCNCC3)c(F)c2)c1.
What is the InChIKey of methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate?
The InChIKey is HQPYTVINOWBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3/c1-24-16(23)10-6-13(17)21-14(7-10)25-11-8-12(18)15(20-9-11)22-4-2-19-3-5-22/h6-9,19H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate?
methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate has a molecular weight of 366.78 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate is sourced from PubChem (CID 146243631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).