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

C37H26F5N3O4 — CID 170587532

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

(2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587532) has the molecular formula C37H26F5N3O4 and a molecular weight of 671.62 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]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-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• PubChem CID: 170587532
• Molecular Formula: C37H26F5N3O4
• Molecular Weight: 671.62 g/mol
• Exact Mass: 671.18
• IUPAC Name: (2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
• SMILES: Cc1cccnc1-c1ccc(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c1F
• InChI: InChI=1S/C37H26F5N3O4/c1-19-8-7-17-43-33(19)25-15-16-26(38)30(32(25)39)34(46)44-27(36(48)49)18-20-9-5-12-22-21(20)11-6-13-23(22)29-31(37(40,41)42)24-10-3-4-14-28(24)45(2)35(29)47/h3-17,27H,18H2,1-2H3,(H,44,46)(H,48,49)/t27-/m0/s1
• InChIKey: LPNPJJDJUDBSCE-MHZLTWQESA-N
• XLogP: 7.45
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	7.45
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-(3-methyl-2-pyridinyl)benzoyl]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-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587532) is (2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]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-(3-methyl-2-pyridinyl)benzoyl]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-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cc1cccnc1-c1ccc(F)c(C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)c1F.

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

The InChIKey is LPNPJJDJUDBSCE-MHZLTWQESA-N. The full InChI is InChI=1S/C37H26F5N3O4/c1-19-8-7-17-43-33(19)25-15-16-26(38)30(32(25)39)34(46)44-27(36(48)49)18-20-9-5-12-22-21(20)11-6-13-23(22)29-31(37(40,41)42)24-10-3-4-14-28(24)45(2)35(29)47/h3-17,27H,18H2,1-2H3,(H,44,46)(H,48,49)/t27-/m0/s1.

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

(2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 671.62 g/mol, XLogP of 7.45, 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-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).