(2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C32H35ClF6N2O5 — CID 123706134

About (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

(2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 123706134) has the molecular formula C32H35ClF6N2O5 and a molecular weight of 677.08 g/mol. Its IUPAC name is (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 123706134
• Molecular Formula: C32H35ClF6N2O5
• Molecular Weight: 677.08 g/mol
• Exact Mass: 676.21
• IUPAC Name: (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)CC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(F)c(F)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34ClF3N2O3.C2HF3O2/c1-29(2,3)14-24-30(18-12-20(32)21(33)13-22(18)35-28(30)39)25(17-5-4-6-19(31)26(17)34)27(36-24)23(38)11-15-7-9-16(37)10-8-15;3-2(4,5)1(6)7/h4-6,12-13,15-16,24-25,27,36-37H,7-11,14H2,1-3H3,(H,35,39);(H,6,7)/t15?,16?,24-,25-,27-,30+;/m0./s1
• InChIKey: GZINMPONBYEYPP-YNMVUIISSA-N
• XLogP: 6.65
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 123706134) is (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)CC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(F)c(F)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is GZINMPONBYEYPP-YNMVUIISSA-N. The full InChI is InChI=1S/C30H34ClF3N2O3.C2HF3O2/c1-29(2,3)14-24-30(18-12-20(32)21(33)13-22(18)35-28(30)39)25(17-5-4-6-19(31)26(17)34)27(36-24)23(38)11-15-7-9-16(37)10-8-15;3-2(4,5)1(6)7/h4-6,12-13,15-16,24-25,27,36-37H,7-11,14H2,1-3H3,(H,35,39);(H,6,7)/t15?,16?,24-,25-,27-,30+;/m0./s1.

What are the key properties of (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?

(2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 677.08 g/mol, XLogP of 6.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,4'S,5'R)-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5,6-difluoro-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).