1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride

C21H21ClF5N5O — CID 118005776

About 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride

1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride (PubChem CID 118005776) has the molecular formula C21H21ClF5N5O and a molecular weight of 489.88 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride
• PubChem CID: 118005776
• Molecular Formula: C21H21ClF5N5O
• Molecular Weight: 489.88 g/mol
• Exact Mass: 489.14
• IUPAC Name: 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride
• SMILES: CNc1cc2nc(C)c(-c3cc(NC(=O)NCCCC(F)(F)F)c(F)cc3F)cc2cn1.Cl
• InChI: InChI=1S/C21H20F5N5O.ClH/c1-11-13(6-12-10-29-19(27-2)9-17(12)30-11)14-7-18(16(23)8-15(14)22)31-20(32)28-5-3-4-21(24,25)26;/h6-10H,3-5H2,1-2H3,(H,27,29)(H2,28,31,32);1H
• InChIKey: PUQFVJPCTCYHPE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.88
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride?

The IUPAC name of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride (CID 118005776) is 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride.

What is the SMILES notation for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride?

The canonical SMILES for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride is CNc1cc2nc(C)c(-c3cc(NC(=O)NCCCC(F)(F)F)c(F)cc3F)cc2cn1.Cl.

What is the InChIKey of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride?

The InChIKey is PUQFVJPCTCYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O.ClH/c1-11-13(6-12-10-29-19(27-2)9-17(12)30-11)14-7-18(16(23)8-15(14)22)31-20(32)28-5-3-4-21(24,25)26;/h6-10H,3-5H2,1-2H3,(H,27,29)(H2,28,31,32);1H.

What are the key properties of 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride?

1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride has a molecular weight of 489.88 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(4,4,4-trifluorobutyl)urea;hydrochloride is sourced from PubChem (CID 118005776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).