methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate

C19H16BrFN4O3 — CID 45376310

IUPACmethyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
SMILESCOC(=O)CNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C19H16BrFN4O3/c1-28-14(26)10-23-16-15-13(3-2-8-22-15)18(20)25-17(16)19(27)24-9-11-4-6-12(21)7-5-11/h2-8,23H,9-10H2,1H3,(H,24,27)
InChIKeyFISFTEPLQAUIFI-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate

methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate (PubChem CID 45376310) has the molecular formula C19H16BrFN4O3 and a molecular weight of 447.26 g/mol. Its IUPAC name is methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
PubChem CID45376310
Molecular FormulaC19H16BrFN4O3
Molecular Weight447.26 g/mol
Exact Mass446.04
IUPAC Namemethyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
SMILESCOC(=O)CNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
InChIInChI=1S/C19H16BrFN4O3/c1-28-14(26)10-23-16-15-13(3-2-8-22-15)18(20)25-17(16)19(27)24-9-11-4-6-12(21)7-5-11/h2-8,23H,9-10H2,1H3,(H,24,27)
InChIKeyFISFTEPLQAUIFI-UHFFFAOYSA-N
XLogP3.05
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate?
The IUPAC name of methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate (CID 45376310) is methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate?
The canonical SMILES for methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate is COC(=O)CNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.
What is the InChIKey of methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate?
The InChIKey is FISFTEPLQAUIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN4O3/c1-28-14(26)10-23-16-15-13(3-2-8-22-15)18(20)25-17(16)19(27)24-9-11-4-6-12(21)7-5-11/h2-8,23H,9-10H2,1H3,(H,24,27).
What are the key properties of methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate?
methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate has a molecular weight of 447.26 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate is sourced from PubChem (CID 45376310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).