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

C22H26FN5O2 — CID 58253317

IUPAC(2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21
InChIInChI=1S/C22H26FN5O2/c23-14-4-5-17-13(8-14)3-6-19(17)28-16-9-20(22(28)30)26(11-16)12-18(25)21(29)27-7-1-2-15(27)10-24/h4-5,8,15-16,18-20H,1-3,6-7,9,11-12,25H2/t15-,16+,18-,19+,20+/m0/s1
InChIKeyLQWRSWUBDBYBAQ-KRFUXDQASA-N
MW411.48 g/mol
LogP0.94
Rot. Bonds4

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

(2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 58253317) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID58253317
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21
InChIInChI=1S/C22H26FN5O2/c23-14-4-5-17-13(8-14)3-6-19(17)28-16-9-20(22(28)30)26(11-16)12-18(25)21(29)27-7-1-2-15(27)10-24/h4-5,8,15-16,18-20H,1-3,6-7,9,11-12,25H2/t15-,16+,18-,19+,20+/m0/s1
InChIKeyLQWRSWUBDBYBAQ-KRFUXDQASA-N
XLogP0.94
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile (CID 58253317) is (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@@H]1CCc2cc(F)ccc21.
What is the InChIKey of (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is LQWRSWUBDBYBAQ-KRFUXDQASA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-14-4-5-17-13(8-14)3-6-19(17)28-16-9-20(22(28)30)26(11-16)12-18(25)21(29)27-7-1-2-15(27)10-24/h4-5,8,15-16,18-20H,1-3,6-7,9,11-12,25H2/t15-,16+,18-,19+,20+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 411.48 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-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]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 58253317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).