5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid

C29H24Cl2FN5O4 — CID 118496720

About 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid

5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 118496720) has the molecular formula C29H24Cl2FN5O4 and a molecular weight of 596.45 g/mol. Its IUPAC name is 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 118496720
• Molecular Formula: C29H24Cl2FN5O4
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.12
• IUPAC Name: 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid
• SMILES: CC(C)(C#N)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C29H24Cl2FN5O4/c1-28(2,13-33)11-21-29(17-8-6-14(30)10-20(17)36-27(29)41)22(16-4-3-5-18(31)23(16)32)24(37-21)25(38)35-15-7-9-19(26(39)40)34-12-15/h3-10,12,21-22,24,37H,11H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t21-,22-,24+,29+/m0/s1
• InChIKey: WPBCNVQYSWJFLW-MIMQBZNGSA-N
• XLogP: 5.12
• TPSA: 144.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid (CID 118496720) is 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid is CC(C)(C#N)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)nc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid?

The InChIKey is WPBCNVQYSWJFLW-MIMQBZNGSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O4/c1-28(2,13-33)11-21-29(17-8-6-14(30)10-20(17)36-27(29)41)22(16-4-3-5-18(31)23(16)32)24(37-21)25(38)35-15-7-9-19(26(39)40)34-12-15/h3-10,12,21-22,24,37H,11H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t21-,22-,24+,29+/m0/s1.

What are the key properties of 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid?

5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 596.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2-cyano-2-methylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 118496720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).