(3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid

C27H18Cl2F4N4O3S — CID 87862247

About (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 87862247) has the molecular formula C27H18Cl2F4N4O3S and a molecular weight of 625.43 g/mol. Its IUPAC name is (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 87862247
• Molecular Formula: C27H18Cl2F4N4O3S
• Molecular Weight: 625.43 g/mol
• Exact Mass: 624.04
• IUPAC Name: (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2C[C@@H](C(=O)O)[C@H](c3ccccc3Cl)C2)c(Cl)c1
• InChI: InChI=1S/C27H18Cl2F4N4O3S/c28-19-7-2-1-4-14(19)16-10-37(11-17(16)25(39)40)23-20(29)8-13(9-34-23)24(38)36-26-35-21(12-41-26)15-5-3-6-18(22(15)30)27(31,32)33/h1-9,12,16-17H,10-11H2,(H,39,40)(H,35,36,38)/t16-,17+/m0/s1
• InChIKey: LUVWNFSBMKLFGE-DLBZAZTESA-N
• XLogP: 7.23
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.43
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid (CID 87862247) is (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2C[C@@H](C(=O)O)[C@H](c3ccccc3Cl)C2)c(Cl)c1.

What is the InChIKey of (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is LUVWNFSBMKLFGE-DLBZAZTESA-N. The full InChI is InChI=1S/C27H18Cl2F4N4O3S/c28-19-7-2-1-4-14(19)16-10-37(11-17(16)25(39)40)23-20(29)8-13(9-34-23)24(38)36-26-35-21(12-41-26)15-5-3-6-18(22(15)30)27(31,32)33/h1-9,12,16-17H,10-11H2,(H,39,40)(H,35,36,38)/t16-,17+/m0/s1.

What are the key properties of (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid?

(3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 625.43 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87862247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).