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

C24H22ClFN4O4 — CID 67958672

IUPACethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1
InChIInChI=1S/C24H22ClFN4O4/c1-2-33-24(32)15-6-7-18(27-10-15)12-29-23(31)21-8-16(25)11-28-22(21)30-13-20(14-30)34-19-5-3-4-17(26)9-19/h3-11,20H,2,12-14H2,1H3,(H,29,31)
InChIKeyZGQOKWDHDZDLAT-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.64
Rot. Bonds8

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

ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 67958672) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
PubChem CID67958672
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Nameethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1
InChIInChI=1S/C24H22ClFN4O4/c1-2-33-24(32)15-6-7-18(27-10-15)12-29-23(31)21-8-16(25)11-28-22(21)30-13-20(14-30)34-19-5-3-4-17(26)9-19/h3-11,20H,2,12-14H2,1H3,(H,29,31)
InChIKeyZGQOKWDHDZDLAT-UHFFFAOYSA-N
XLogP3.64
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 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 ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate (CID 67958672) is ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2N2CC(Oc3cccc(F)c3)C2)nc1.
What is the InChIKey of ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is ZGQOKWDHDZDLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-2-33-24(32)15-6-7-18(27-10-15)12-29-23(31)21-8-16(25)11-28-22(21)30-13-20(14-30)34-19-5-3-4-17(26)9-19/h3-11,20H,2,12-14H2,1H3,(H,29,31).
What are the key properties of ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate?
ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 484.92 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 67958672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).