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

C30H26F5N3O4 — CID 170587976

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587976) has the molecular formula C30H26F5N3O4 and a molecular weight of 587.55 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587976
• Molecular Formula: C30H26F5N3O4
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.18
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
• SMILES: CN(C)CCc1cn(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c(=O)cc1C(F)(F)F
• InChI: InChI=1S/C30H26F5N3O4/c1-37(2)13-12-18-16-38(26(39)15-21(18)30(33,34)35)25-11-4-7-19-17(6-3-8-20(19)25)14-24(29(41)42)36-28(40)27-22(31)9-5-10-23(27)32/h3-11,15-16,24H,12-14H2,1-2H3,(H,36,40)(H,41,42)/t24-/m0/s1
• InChIKey: WYJZCAKIRZCRBM-DEOSSOPVSA-N
• XLogP: 4.82
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid (CID 170587976) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid is CN(C)CCc1cn(-c2cccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c(=O)cc1C(F)(F)F.

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

The InChIKey is WYJZCAKIRZCRBM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26F5N3O4/c1-37(2)13-12-18-16-38(26(39)15-21(18)30(33,34)35)25-11-4-7-19-17(6-3-8-20(19)25)14-24(29(41)42)36-28(40)27-22(31)9-5-10-23(27)32/h3-11,15-16,24H,12-14H2,1-2H3,(H,36,40)(H,41,42)/t24-/m0/s1.

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 587.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).