(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C36H24F5N3O4 — CID 170589195

About (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170589195) has the molecular formula C36H24F5N3O4 and a molecular weight of 657.60 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170589195
• Molecular Formula: C36H24F5N3O4
• Molecular Weight: 657.60 g/mol
• Exact Mass: 657.17
• IUPAC Name: (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• SMILES: Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)ccc(-c5cccnc5)c4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
• InChI: InChI=1S/C36H24F5N3O4/c1-44-28-13-3-2-9-25(28)31(36(39,40)41)29(34(44)46)24-12-5-10-21-19(7-4-11-23(21)24)17-27(35(47)48)43-33(45)30-26(37)15-14-22(32(30)38)20-8-6-16-42-18-20/h2-16,18,27H,17H2,1H3,(H,43,45)(H,47,48)/t27-/m0/s1
• InChIKey: PVRGZTJOWIAPKL-MHZLTWQESA-N
• XLogP: 7.14
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170589195) is (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)ccc(-c5cccnc5)c4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.

What is the InChIKey of (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

The InChIKey is PVRGZTJOWIAPKL-MHZLTWQESA-N. The full InChI is InChI=1S/C36H24F5N3O4/c1-44-28-13-3-2-9-25(28)31(36(39,40)41)29(34(44)46)24-12-5-10-21-19(7-4-11-23(21)24)17-27(35(47)48)43-33(45)30-26(37)15-14-22(32(30)38)20-8-6-16-42-18-20/h2-16,18,27H,17H2,1H3,(H,43,45)(H,47,48)/t27-/m0/s1.

What are the key properties of (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?

(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 657.60 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170589195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).