1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea

C24H20BrF2N5O2 — CID 71585046

IUPAC1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Br)cc2cnc(NC)cc21
InChIInChI=1S/C24H20BrF2N5O2/c1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34)
InChIKeyKQHJNDIHEKSELW-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.81
Rot. Bonds5

About 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea

1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea (PubChem CID 71585046) has the molecular formula C24H20BrF2N5O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea
PubChem CID71585046
Molecular FormulaC24H20BrF2N5O2
Molecular Weight528.36 g/mol
Exact Mass527.08
IUPAC Name1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Br)cc2cnc(NC)cc21
InChIInChI=1S/C24H20BrF2N5O2/c1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34)
InChIKeyKQHJNDIHEKSELW-UHFFFAOYSA-N
XLogP5.81
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea (CID 71585046) is 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Br)cc2cnc(NC)cc21.
What is the InChIKey of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The InChIKey is KQHJNDIHEKSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N5O2/c1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea?
1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea has a molecular weight of 528.36 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 71585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).