(2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C36H30F5N3O4 — CID 177292023

About (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 177292023) has the molecular formula C36H30F5N3O4 and a molecular weight of 663.64 g/mol. Its IUPAC name is (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
• PubChem CID: 177292023
• Molecular Formula: C36H30F5N3O4
• Molecular Weight: 663.64 g/mol
• Exact Mass: 663.22
• IUPAC Name: (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
• SMILES: Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c(C(F)(F)F)c2cc(CCN3CCC3)ccc21
• InChI: InChI=1S/C36H30F5N3O4/c1-43-29-13-12-20(14-17-44-15-5-16-44)18-25(29)32(36(39,40)41)30(34(43)46)24-9-3-7-22-21(6-2-8-23(22)24)19-28(35(47)48)42-33(45)31-26(37)10-4-11-27(31)38/h2-4,6-13,18,28H,5,14-17,19H2,1H3,(H,42,45)(H,47,48)/t28-/m0/s1
• InChIKey: PVLDUPDEWGWDRC-NDEPHWFRSA-N
• XLogP: 6.33
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 177292023) is (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c(C(F)(F)F)c2cc(CCN3CCC3)ccc21.

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

The InChIKey is PVLDUPDEWGWDRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H30F5N3O4/c1-43-29-13-12-20(14-17-44-15-5-16-44)18-25(29)32(36(39,40)41)30(34(43)46)24-9-3-7-22-21(6-2-8-23(22)24)19-28(35(47)48)42-33(45)31-26(37)10-4-11-27(31)38/h2-4,6-13,18,28H,5,14-17,19H2,1H3,(H,42,45)(H,47,48)/t28-/m0/s1.

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

(2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 663.64 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[6-[2-(azetidin-1-yl)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 177292023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).