(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide

C23H25ClFN3O2 — CID 176619647

IUPAC(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)[C@@H]1CCCN1C(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C23H25ClFN3O2/c1-23(2,3)18-8-5-11-28(18)22(30)26-17-7-4-6-14-19(17)20(27-21(14)29)15-12-13(25)9-10-16(15)24/h4,6-7,9-10,12,18,20H,5,8,11H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1
InChIKeyLVPYJXJTCLLKHS-ICSRJNTNSA-N
MW429.92 g/mol
LogP5.35
Rot. Bonds2

About (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide

(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide (PubChem CID 176619647) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
PubChem CID176619647
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)[C@@H]1CCCN1C(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C23H25ClFN3O2/c1-23(2,3)18-8-5-11-28(18)22(30)26-17-7-4-6-14-19(17)20(27-21(14)29)15-12-13(25)9-10-16(15)24/h4,6-7,9-10,12,18,20H,5,8,11H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1
InChIKeyLVPYJXJTCLLKHS-ICSRJNTNSA-N
XLogP5.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
CID 176618798
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
CID 176618897
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
CID 166822089
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 176619798
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
CID 176619443
(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
CID 176620296
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
CID 176618941
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
CID 176620101
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 176619767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide (CID 176619647) is (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide is CC(C)(C)[C@@H]1CCCN1C(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O.
What is the InChIKey of (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is LVPYJXJTCLLKHS-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c1-23(2,3)18-8-5-11-28(18)22(30)26-17-7-4-6-14-19(17)20(27-21(14)29)15-12-13(25)9-10-16(15)24/h4,6-7,9-10,12,18,20H,5,8,11H2,1-3H3,(H,26,30)(H,27,29)/t18-,20-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide?
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 429.92 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 176619647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).