(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

C26H20F2N4O2 — CID 177377544

IUPAC(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESO=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1
InChIInChI=1S/C26H20F2N4O2/c27-17-5-3-16(4-6-17)14-31-11-9-26(25(31)34)21-8-7-18(28)12-20(21)24(33)32(26)15-19-13-23-22(30-19)2-1-10-29-23/h1-8,10,12-13,30H,9,11,14-15H2/t26-/m0/s1
InChIKeyLBACAWHGMXZBGY-SANMLTNESA-N
MW458.47 g/mol
LogP4.12
Rot. Bonds4

About (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 177377544) has the molecular formula C26H20F2N4O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID177377544
Molecular FormulaC26H20F2N4O2
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESO=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1
InChIInChI=1S/C26H20F2N4O2/c27-17-5-3-16(4-6-17)14-31-11-9-26(25(31)34)21-8-7-18(28)12-20(21)24(33)32(26)15-19-13-23-22(30-19)2-1-10-29-23/h1-8,10,12-13,30H,9,11,14-15H2/t26-/m0/s1
InChIKeyLBACAWHGMXZBGY-SANMLTNESA-N
XLogP4.12
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 177377544) is (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1.
What is the InChIKey of (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is LBACAWHGMXZBGY-SANMLTNESA-N. The full InChI is InChI=1S/C26H20F2N4O2/c27-17-5-3-16(4-6-17)14-31-11-9-26(25(31)34)21-8-7-18(28)12-20(21)24(33)32(26)15-19-13-23-22(30-19)2-1-10-29-23/h1-8,10,12-13,30H,9,11,14-15H2/t26-/m0/s1.
What are the key properties of (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
(3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 458.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-1'-[(4-fluorophenyl)methyl]-2-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 177377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).