(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C24H27FN4O2 — CID 58253289

IUPAC(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H27FN4O2/c1-13(23(30)28-17(10-26)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(25)3-4-19(14)20/h3-4,6,13,15,17-18,20-22H,2,5,7-9,11-12H2,1H3/t13-,15+,17-,18+,20+,21?,22+/m0/s1
InChIKeyQQXPIYJBXKLZNP-ZEBIRNNUSA-N
MW422.50 g/mol
LogP2.25
Rot. Bonds4

About (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 58253289) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID58253289
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H27FN4O2/c1-13(23(30)28-17(10-26)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(25)3-4-19(14)20/h3-4,6,13,15,17-18,20-22H,2,5,7-9,11-12H2,1H3/t13-,15+,17-,18+,20+,21?,22+/m0/s1
InChIKeyQQXPIYJBXKLZNP-ZEBIRNNUSA-N
XLogP2.25
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile 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,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 58253289) is (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QQXPIYJBXKLZNP-ZEBIRNNUSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-13(23(30)28-17(10-26)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(25)3-4-19(14)20/h3-4,6,13,15,17-18,20-22H,2,5,7-9,11-12H2,1H3/t13-,15+,17-,18+,20+,21?,22+/m0/s1.
What are the key properties of (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 422.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 58253289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).