(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid

C32H33ClFN3O5 — CID 50996045

About (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid

(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 50996045) has the molecular formula C32H33ClFN3O5 and a molecular weight of 594.08 g/mol. Its IUPAC name is (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 50996045
• Molecular Formula: C32H33ClFN3O5
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.21
• IUPAC Name: (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid
• SMILES: C[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Cc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O
• InChI: InChI=1S/C32H33ClFN3O5/c1-19(30(39)40)18-42-28-7-5-4-6-23(28)20-8-9-24(25(34)14-20)29(38)36-12-10-22(11-13-36)37-27-15-21(33)17-35-26(27)16-32(2,3)31(37)41/h4-9,14-15,17,19,22H,10-13,16,18H2,1-3H3,(H,39,40)/t19-/m0/s1
• InChIKey: ALPDSJFJZKHVCB-IBGZPJMESA-N
• XLogP: 5.86
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid (CID 50996045) is (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid is C[C@@H](COc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Cc4ncc(Cl)cc43)CC2)c(F)c1)C(=O)O.

What is the InChIKey of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is ALPDSJFJZKHVCB-IBGZPJMESA-N. The full InChI is InChI=1S/C32H33ClFN3O5/c1-19(30(39)40)18-42-28-7-5-4-6-23(28)20-8-9-24(25(34)14-20)29(38)36-12-10-22(11-13-36)37-27-15-21(33)17-35-26(27)16-32(2,3)31(37)41/h4-9,14-15,17,19,22H,10-13,16,18H2,1-3H3,(H,39,40)/t19-/m0/s1.

What are the key properties of (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid?

(2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 594.08 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 50996045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).