2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid

C19H12ClF5N4O3S — CID 16659670

About 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid

2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 16659670) has the molecular formula C19H12ClF5N4O3S and a molecular weight of 506.84 g/mol. Its IUPAC name is 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid
• PubChem CID: 16659670
• Molecular Formula: C19H12ClF5N4O3S
• Molecular Weight: 506.84 g/mol
• Exact Mass: 506.02
• IUPAC Name: 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid
• SMILES: CC(Nc1ncc(C(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)c(F)s2)cc1Cl)C(=O)O
• InChI: InChI=1S/C19H12ClF5N4O3S/c1-7(17(31)32)27-15-11(20)5-9(6-26-15)16(30)29-18-28-13(14(22)33-18)8-2-3-12(21)10(4-8)19(23,24)25/h2-7H,1H3,(H,26,27)(H,31,32)(H,28,29,30)
• InChIKey: DOCBEDAOXQMNGP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?

The IUPAC name of 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid (CID 16659670) is 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid.

What is the SMILES notation for 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?

The canonical SMILES for 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid is CC(Nc1ncc(C(=O)Nc2nc(-c3ccc(F)c(C(F)(F)F)c3)c(F)s2)cc1Cl)C(=O)O.

What is the InChIKey of 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?

The InChIKey is DOCBEDAOXQMNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N4O3S/c1-7(17(31)32)27-15-11(20)5-9(6-26-15)16(30)29-18-28-13(14(22)33-18)8-2-3-12(21)10(4-8)19(23,24)25/h2-7H,1H3,(H,26,27)(H,31,32)(H,28,29,30).

What are the key properties of 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?

2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 506.84 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-[[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 16659670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).