(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

C17H21BrN4O3S — CID 126417916

About (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126417916) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126417916
• Molecular Formula: C17H21BrN4O3S
• Molecular Weight: 441.35 g/mol
• Exact Mass: 440.05
• IUPAC Name: (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CSCC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1
• InChI: InChI=1S/C17H21BrN4O3S/c1-26-5-4-12(9-23)19-17(25)10-6-15(24)22(8-10)16-13-3-2-11(18)7-14(13)20-21-16/h2-3,7,10,12,23H,4-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,12-/m1/s1
• InChIKey: WCNUTESGURWCEK-ZYHUDNBSSA-N
• XLogP: 1.91
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.35
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 126417916) is (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is CSCC[C@H](CO)NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1.

What is the InChIKey of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is WCNUTESGURWCEK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-26-5-4-12(9-23)19-17(25)10-6-15(24)22(8-10)16-13-3-2-11(18)7-14(13)20-21-16/h2-3,7,10,12,23H,4-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,12-/m1/s1.

What are the key properties of (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide?

(3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(6-bromo-1H-indazol-3-yl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126417916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).