(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C26H25FN4O3S — CID 42379947

About (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42379947) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• PubChem CID: 42379947
• Molecular Formula: C26H25FN4O3S
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.16
• IUPAC Name: (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1
• InChI: InChI=1S/C26H25FN4O3S/c27-20-7-3-6-19(13-20)26(15-23(33)31(25(26)34)17-18-5-4-9-28-16-18)14-22(32)30-11-2-1-8-21(30)24-29-10-12-35-24/h3-7,9-10,12-13,16,21H,1-2,8,11,14-15,17H2/t21-,26+/m1/s1
• InChIKey: JNMSXUQYWFGYGD-RLWLMLJZSA-N
• XLogP: 4.02
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 42379947) is (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1.

What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The InChIKey is JNMSXUQYWFGYGD-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c27-20-7-3-6-19(13-20)26(15-23(33)31(25(26)34)17-18-5-4-9-28-16-18)14-22(32)30-11-2-1-8-21(30)24-29-10-12-35-24/h3-7,9-10,12-13,16,21H,1-2,8,11,14-15,17H2/t21-,26+/m1/s1.

What are the key properties of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 492.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42379947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).