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

C28H25Cl2FN6O2 — CID 67228007

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

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 67228007) has the molecular formula C28H25Cl2FN6O2 and a molecular weight of 567.45 g/mol. Its IUPAC name is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 67228007
• Molecular Formula: C28H25Cl2FN6O2
• Molecular Weight: 567.45 g/mol
• Exact Mass: 566.14
• IUPAC Name: (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-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)Nc2cnc(C#N)nc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C28H25Cl2FN6O2/c1-27(2,3)10-20-28(17-8-7-14(29)9-19(17)36-26(28)39)22(16-5-4-6-18(30)23(16)31)24(37-20)25(38)35-15-12-33-21(11-32)34-13-15/h4-9,12-13,20,22,24,37H,10H2,1-3H3,(H,35,38)(H,36,39)/t20-,22+,24+,28?/m0/s1
• InChIKey: ITUJUCSOHDDWKK-IBGWQNTFSA-N
• XLogP: 5.18
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 67228007) is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

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

The canonical SMILES for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-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)Nc2cnc(C#N)nc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.

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

The InChIKey is ITUJUCSOHDDWKK-IBGWQNTFSA-N. The full InChI is InChI=1S/C28H25Cl2FN6O2/c1-27(2,3)10-20-28(17-8-7-14(29)9-19(17)36-26(28)39)22(16-5-4-6-18(30)23(16)31)24(37-20)25(38)35-15-12-33-21(11-32)34-13-15/h4-9,12-13,20,22,24,37H,10H2,1-3H3,(H,35,38)(H,36,39)/t20-,22+,24+,28?/m0/s1.

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

(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 567.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyanopyrimidin-5-yl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 67228007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).