1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H20F4N6O2 — CID 174593366

About 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 174593366) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 174593366
• Molecular Formula: C24H20F4N6O2
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1c(=O)c(-c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)cc2CN)cc2cnc(N)cc21
• InChI: InChI=1S/C24H20F4N6O2/c1-34-20-9-21(30)31-11-13(20)5-17(22(34)35)16-8-19(18(25)6-12(16)10-29)33-23(36)32-15-4-2-3-14(7-15)24(26,27)28/h2-9,11H,10,29H2,1H3,(H2,30,31)(H2,32,33,36)
• InChIKey: HWWQEMUJDSCYOX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 128.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 174593366) is 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1c(=O)c(-c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)cc2CN)cc2cnc(N)cc21.

What is the InChIKey of 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is HWWQEMUJDSCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-34-20-9-21(30)31-11-13(20)5-17(22(34)35)16-8-19(18(25)6-12(16)10-29)33-23(36)32-15-4-2-3-14(7-15)24(26,27)28/h2-9,11H,10,29H2,1H3,(H2,30,31)(H2,32,33,36).

What are the key properties of 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 500.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)-5-(7-amino-1-methyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 174593366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).