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

C21H14ClFN4O2 — CID 53372591

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(-c3cc(Cl)ccc3F)nc3ncccc23)ccn1
InChIInChI=1S/C21H14ClFN4O2/c1-29-21(28)19-10-13(6-8-24-19)26-17-11-18(15-9-12(22)4-5-16(15)23)27-20-14(17)3-2-7-25-20/h2-11H,1H3,(H,24,25,26,27)
InChIKeyGRAMDMYIDMQUJX-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-2-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate (PubChem CID 53372591) 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-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
PubChem CID53372591
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-2-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(-c3cc(Cl)ccc3F)nc3ncccc23)ccn1
InChIInChI=1S/C21H14ClFN4O2/c1-29-21(28)19-10-13(6-8-24-19)26-17-11-18(15-9-12(22)4-5-16(15)23)27-20-14(17)3-2-7-25-20/h2-11H,1H3,(H,24,25,26,27)
InChIKeyGRAMDMYIDMQUJX-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-2-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate (CID 53372591) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate is COC(=O)c1cc(Nc2cc(-c3cc(Cl)ccc3F)nc3ncccc23)ccn1.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate?
The InChIKey is GRAMDMYIDMQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c1-29-21(28)19-10-13(6-8-24-19)26-17-11-18(15-9-12(22)4-5-16(15)23)27-20-14(17)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-2-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-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-2-carboxylate is sourced from PubChem (CID 53372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).