methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate

C20H15ClFN3O2 — CID 118211571

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESC=Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C20H15ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h3-11H,1H2,2H3,(H,23,24,25)
InChIKeyRQYJIXGGCYGYBI-UHFFFAOYSA-N
MW383.81 g/mol
LogP5.11
Rot. Bonds5

About methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 118211571) has the molecular formula C20H15ClFN3O2 and a molecular weight of 383.81 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID118211571
Molecular FormulaC20H15ClFN3O2
Molecular Weight383.81 g/mol
Exact Mass383.08
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESC=Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC
InChIInChI=1S/C20H15ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h3-11H,1H2,2H3,(H,23,24,25)
InChIKeyRQYJIXGGCYGYBI-UHFFFAOYSA-N
XLogP5.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 118211571) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate is C=Cc1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is RQYJIXGGCYGYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2/c1-3-12-10-24-19(14-8-13(21)4-5-16(14)22)9-18(12)25-17-6-7-23-11-15(17)20(26)27-2/h3-11H,1H2,2H3,(H,23,24,25).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 383.81 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethenyl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118211571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).