(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C28H31Cl2F3N4O2 — CID 52937943

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 52937943) has the molecular formula C28H31Cl2F3N4O2 and a molecular weight of 583.48 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 52937943
• Molecular Formula: C28H31Cl2F3N4O2
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.18
• IUPAC Name: (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CN(CC(F)F)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C28H31Cl2F3N4O2/c1-27(2,3)10-20-28(17-8-7-14(29)9-19(17)35-26(28)39)22(16-5-4-6-18(30)23(16)33)24(36-20)25(38)34-15-11-37(12-15)13-21(31)32/h4-9,15,20-22,24,36H,10-13H2,1-3H3,(H,34,38)(H,35,39)/t20-,22+,24-,28+/m1/s1
• InChIKey: JLEYVVUUBNDJRZ-IAZDFEAMSA-N
• XLogP: 4.95
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 52937943) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CN(CC(F)F)C2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is JLEYVVUUBNDJRZ-IAZDFEAMSA-N. The full InChI is InChI=1S/C28H31Cl2F3N4O2/c1-27(2,3)10-20-28(17-8-7-14(29)9-19(17)35-26(28)39)22(16-5-4-6-18(30)23(16)33)24(36-20)25(38)34-15-11-37(12-15)13-21(31)32/h4-9,15,20-22,24,36H,10-13H2,1-3H3,(H,34,38)(H,35,39)/t20-,22+,24-,28+/m1/s1.

What are the key properties of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 583.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 52937943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).