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

C29H26Cl2FN5O2 — CID 67227540

IUPAC(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C#N)nc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H26Cl2FN5O2/c1-28(2,3)12-22-29(19-10-7-15(30)11-21(19)36-27(29)39)23(18-5-4-6-20(31)24(18)32)25(37-22)26(38)35-17-9-8-16(13-33)34-14-17/h4-11,14,22-23,25,37H,12H2,1-3H3,(H,35,38)(H,36,39)/t22-,23+,25+,29?/m0/s1
InChIKeyTWRIQGLHLFWKHG-OJBCTQSDSA-N
MW566.46 g/mol
LogP5.79
Rot. Bonds4

About (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 67227540) has the molecular formula C29H26Cl2FN5O2 and a molecular weight of 566.46 g/mol. Its IUPAC name is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID67227540
Molecular FormulaC29H26Cl2FN5O2
Molecular Weight566.46 g/mol
Exact Mass565.14
IUPAC Name(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C#N)nc2)[C@@H](c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H26Cl2FN5O2/c1-28(2,3)12-22-29(19-10-7-15(30)11-21(19)36-27(29)39)23(18-5-4-6-20(31)24(18)32)25(37-22)26(38)35-17-9-8-16(13-33)34-14-17/h4-11,14,22-23,25,37H,12H2,1-3H3,(H,35,38)(H,36,39)/t22-,23+,25+,29?/m0/s1
InChIKeyTWRIQGLHLFWKHG-OJBCTQSDSA-N
XLogP5.79
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 67227540) is (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-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)Nc2ccc(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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is TWRIQGLHLFWKHG-OJBCTQSDSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O2/c1-28(2,3)12-22-29(19-10-7-15(30)11-21(19)36-27(29)39)23(18-5-4-6-20(31)24(18)32)25(37-22)26(38)35-17-9-8-16(13-33)34-14-17/h4-11,14,22-23,25,37H,12H2,1-3H3,(H,35,38)(H,36,39)/t22-,23+,25+,29?/m0/s1.
What are the key properties of (2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(6-cyano-3-pyridinyl)-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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 566.46 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(6-cyano-3-pyridinyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 67227540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).