(2S)-1-[(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]pyrrolidine-2-carbonitrile

C23H27FN4O2 — CID 58253651

IUPAC(2S)-1-[(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]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H27FN4O2/c1-14(22(29)27-8-2-3-17(27)11-25)12-26-13-18-10-21(26)23(30)28(18)20-7-4-15-9-16(24)5-6-19(15)20/h5-6,9,14,17-18,20-21H,2-4,7-8,10,12-13H2,1H3/t14-,17-,18+,20+,21+/m0/s1
InChIKeyMNWWKORHUAVADH-ZBWGKUOUSA-N
MW410.49 g/mol
LogP2.25
Rot. Bonds4

About (2S)-1-[(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]pyrrolidine-2-carbonitrile

(2S)-1-[(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]pyrrolidine-2-carbonitrile (PubChem CID 58253651) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is (2S)-1-[(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]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(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]pyrrolidine-2-carbonitrile
PubChem CID58253651
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name(2S)-1-[(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]pyrrolidine-2-carbonitrile
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H27FN4O2/c1-14(22(29)27-8-2-3-17(27)11-25)12-26-13-18-10-21(26)23(30)28(18)20-7-4-15-9-16(24)5-6-19(15)20/h5-6,9,14,17-18,20-21H,2-4,7-8,10,12-13H2,1H3/t14-,17-,18+,20+,21+/m0/s1
InChIKeyMNWWKORHUAVADH-ZBWGKUOUSA-N
XLogP2.25
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(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]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(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]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(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]pyrrolidine-2-carbonitrile (CID 58253651) is (2S)-1-[(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]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(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]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(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]pyrrolidine-2-carbonitrile is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(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]pyrrolidine-2-carbonitrile?
The InChIKey is MNWWKORHUAVADH-ZBWGKUOUSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-14(22(29)27-8-2-3-17(27)11-25)12-26-13-18-10-21(26)23(30)28(18)20-7-4-15-9-16(24)5-6-19(15)20/h5-6,9,14,17-18,20-21H,2-4,7-8,10,12-13H2,1H3/t14-,17-,18+,20+,21+/m0/s1.
What are the key properties of (2S)-1-[(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]pyrrolidine-2-carbonitrile?
(2S)-1-[(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]pyrrolidine-2-carbonitrile has a molecular weight of 410.49 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 (2S)-1-[(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]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).