4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

C28H21BrF2N4O4 — CID 174268535

About 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (PubChem CID 174268535) has the molecular formula C28H21BrF2N4O4 and a molecular weight of 595.40 g/mol. Its IUPAC name is 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
• PubChem CID: 174268535
• Molecular Formula: C28H21BrF2N4O4
• Molecular Weight: 595.40 g/mol
• Exact Mass: 594.07
• IUPAC Name: 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
• SMILES: Cc1ccc(C2CC(c3c(-c4ccc(Br)cc4)c4cccnc4[nH]c3=O)=NN2C(=O)C(F)(F)CC(=O)O)cc1
• InChI: InChI=1S/C28H21BrF2N4O4/c1-15-4-6-16(7-5-15)21-13-20(34-35(21)27(39)28(30,31)14-22(36)37)24-23(17-8-10-18(29)11-9-17)19-3-2-12-32-25(19)33-26(24)38/h2-12,21H,13-14H2,1H3,(H,36,37)(H,32,33,38)
• InChIKey: OJXBKEDPVUCLKD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 115.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.40
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?

The IUPAC name of 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (CID 174268535) is 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is Cc1ccc(C2CC(c3c(-c4ccc(Br)cc4)c4cccnc4[nH]c3=O)=NN2C(=O)C(F)(F)CC(=O)O)cc1.

What is the InChIKey of 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?

The InChIKey is OJXBKEDPVUCLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF2N4O4/c1-15-4-6-16(7-5-15)21-13-20(34-35(21)27(39)28(30,31)14-22(36)37)24-23(17-8-10-18(29)11-9-17)19-3-2-12-32-25(19)33-26(24)38/h2-12,21H,13-14H2,1H3,(H,36,37)(H,32,33,38).

What are the key properties of 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?

4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid has a molecular weight of 595.40 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 174268535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).