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

C29H28Cl2FN5O3 — CID 58286309

IUPAC(2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)=O)nc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H28Cl2FN5O3/c1-28(2,3)12-21-29(17-9-7-14(30)11-20(17)36-27(29)40)22(16-5-4-6-18(31)23(16)32)24(37-21)26(39)35-15-8-10-19(25(33)38)34-13-15/h4-11,13,21-22,24,37H,12H2,1-3H3,(H2,33,38)(H,35,39)(H,36,40)/t21-,22-,24+,29+/m0/s1
InChIKeyROGOJOFIQAJCRM-MIMQBZNGSA-N
MW584.48 g/mol
LogP5.02
Rot. Bonds5

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

(2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 58286309) has the molecular formula C29H28Cl2FN5O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID58286309
Molecular FormulaC29H28Cl2FN5O3
Molecular Weight584.48 g/mol
Exact Mass583.16
IUPAC Name(2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)=O)nc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C29H28Cl2FN5O3/c1-28(2,3)12-21-29(17-9-7-14(30)11-20(17)36-27(29)40)22(16-5-4-6-18(31)23(16)32)24(37-21)26(39)35-15-8-10-19(25(33)38)34-13-15/h4-11,13,21-22,24,37H,12H2,1-3H3,(H2,33,38)(H,35,39)(H,36,40)/t21-,22-,24+,29+/m0/s1
InChIKeyROGOJOFIQAJCRM-MIMQBZNGSA-N
XLogP5.02
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 58286309) is (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-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)=O)nc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is ROGOJOFIQAJCRM-MIMQBZNGSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O3/c1-28(2,3)12-21-29(17-9-7-14(30)11-20(17)36-27(29)40)22(16-5-4-6-18(31)23(16)32)24(37-21)26(39)35-15-8-10-19(25(33)38)34-13-15/h4-11,13,21-22,24,37H,12H2,1-3H3,(H2,33,38)(H,35,39)(H,36,40)/t21-,22-,24+,29+/m0/s1.
What are the key properties of (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
(2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 584.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3R,3'S,5'S)-N-(6-carbamoyl-3-pyridinyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 58286309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).