6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid

C21H13F5N2O4 — CID 148594990

About 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid (PubChem CID 148594990) has the molecular formula C21H13F5N2O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid
• PubChem CID: 148594990
• Molecular Formula: C21H13F5N2O4
• Molecular Weight: 452.34 g/mol
• Exact Mass: 452.08
• IUPAC Name: 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)n1
• InChI: InChI=1S/C21H13F5N2O4/c22-13-3-2-8-27-19(13)12(10-17(29)15-4-1-5-16(28-15)20(30)31)11-6-7-18(14(23)9-11)32-21(24,25)26/h1-9,12H,10H2,(H,30,31)/t12-/m0/s1
• InChIKey: NBJPPBVGKGURQJ-LBPRGKRZSA-N
• XLogP: 4.76
• TPSA: 89.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid (CID 148594990) is 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)n1.

What is the InChIKey of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid?

The InChIKey is NBJPPBVGKGURQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H13F5N2O4/c22-13-3-2-8-27-19(13)12(10-17(29)15-4-1-5-16(28-15)20(30)31)11-6-7-18(14(23)9-11)32-21(24,25)26/h1-9,12H,10H2,(H,30,31)/t12-/m0/s1.

What are the key properties of 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid?

6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid has a molecular weight of 452.34 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 148594990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).