methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate

C23H20ClFN4O4 — CID 67958581

IUPACmethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1
InChIInChI=1S/C23H20ClFN4O4/c1-32-23(31)14-5-6-17(26-9-14)11-28-22(30)20-7-15(24)10-27-21(20)29-12-19(13-29)33-18-4-2-3-16(25)8-18/h2-10,19H,11-13H2,1H3,(H,28,30)
InChIKeyKIFHFXUSBKKABF-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.25
Rot. Bonds7

About methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 67958581) has the molecular formula C23H20ClFN4O4 and a molecular weight of 470.89 g/mol. Its IUPAC name is methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID67958581
Molecular FormulaC23H20ClFN4O4
Molecular Weight470.89 g/mol
Exact Mass470.12
IUPAC Namemethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1
InChIInChI=1S/C23H20ClFN4O4/c1-32-23(31)14-5-6-17(26-9-14)11-28-22(30)20-7-15(24)10-27-21(20)29-12-19(13-29)33-18-4-2-3-16(25)8-18/h2-10,19H,11-13H2,1H3,(H,28,30)
InChIKeyKIFHFXUSBKKABF-UHFFFAOYSA-N
XLogP3.25
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 67958581) is methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1.
What is the InChIKey of methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is KIFHFXUSBKKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4/c1-32-23(31)14-5-6-17(26-9-14)11-28-22(30)20-7-15(24)10-27-21(20)29-12-19(13-29)33-18-4-2-3-16(25)8-18/h2-10,19H,11-13H2,1H3,(H,28,30).
What are the key properties of methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 470.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 67958581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).