2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C25H24FN5O2 — CID 11059335

IUPAC2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN([C@@H]3CCc4ccc(O)cc43)C2=O)cc1F
InChIInChI=1S/C25H24FN5O2/c26-22-9-16(1-2-18(22)11-27)14-30-15-28-12-19(30)13-29-23-7-8-31(25(23)33)24-6-4-17-3-5-20(32)10-21(17)24/h1-3,5,9-10,12,15,23-24,29,32H,4,6-8,13-14H2/t23-,24+/m0/s1
InChIKeyDBNJEDBPQPSZDK-BJKOFHAPSA-N
MW445.50 g/mol
LogP3.03
Rot. Bonds6

About 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11059335) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11059335
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN([C@@H]3CCc4ccc(O)cc43)C2=O)cc1F
InChIInChI=1S/C25H24FN5O2/c26-22-9-16(1-2-18(22)11-27)14-30-15-28-12-19(30)13-29-23-7-8-31(25(23)33)24-6-4-17-3-5-20(32)10-21(17)24/h1-3,5,9-10,12,15,23-24,29,32H,4,6-8,13-14H2/t23-,24+/m0/s1
InChIKeyDBNJEDBPQPSZDK-BJKOFHAPSA-N
XLogP3.03
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11059335) is 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN([C@@H]3CCc4ccc(O)cc43)C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DBNJEDBPQPSZDK-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-22-9-16(1-2-18(22)11-27)14-30-15-28-12-19(30)13-29-23-7-8-31(25(23)33)24-6-4-17-3-5-20(32)10-21(17)24/h1-3,5,9-10,12,15,23-24,29,32H,4,6-8,13-14H2/t23-,24+/m0/s1.
What are the key properties of 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 445.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).