methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate

C21H14ClFN4O2 — CID 53372324

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C21H14ClFN4O2/c1-29-21(28)15-11-24-8-6-17(15)26-18-10-19(14-9-12(22)4-5-16(14)23)27-20-13(18)3-2-7-25-20/h2-11H,1H3,(H,24,25,26,27)
InChIKeyLUQWYIAIKIMJBJ-UHFFFAOYSA-N
MW408.82 g/mol
LogP5.01
Rot. Bonds4

About methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 53372324) has the molecular formula C21H14ClFN4O2 and a molecular weight of 408.82 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
PubChem CID53372324
Molecular FormulaC21H14ClFN4O2
Molecular Weight408.82 g/mol
Exact Mass408.08
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ncccc12
InChIInChI=1S/C21H14ClFN4O2/c1-29-21(28)15-11-24-8-6-17(15)26-18-10-19(14-9-12(22)4-5-16(14)23)27-20-13(18)3-2-7-25-20/h2-11H,1H3,(H,24,25,26,27)
InChIKeyLUQWYIAIKIMJBJ-UHFFFAOYSA-N
XLogP5.01
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.82
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate (CID 53372324) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ncccc12.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is LUQWYIAIKIMJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c1-29-21(28)15-11-24-8-6-17(15)26-18-10-19(14-9-12(22)4-5-16(14)23)27-20-13(18)3-2-7-25-20/h2-11H,1H3,(H,24,25,26,27).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 408.82 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 53372324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).