(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C20H21F2N5O2 — CID 71000472

IUPAC(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N5O2/c21-11-3-12(22)5-13(4-11)26-15-6-18(20(26)29)25(8-15)9-16(24)19(28)27-14(7-23)1-10-2-17(10)27/h3-5,10,14-18H,1-2,6,8-9,24H2/t10-,14?,15?,16?,17+,18+/m1/s1
InChIKeyIFKAMRLPPFCVFZ-STYRKBTNSA-N
MW401.42 g/mol
LogP0.59
Rot. Bonds4

About (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71000472) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71000472
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N5O2/c21-11-3-12(22)5-13(4-11)26-15-6-18(20(26)29)25(8-15)9-16(24)19(28)27-14(7-23)1-10-2-17(10)27/h3-5,10,14-18H,1-2,6,8-9,24H2/t10-,14?,15?,16?,17+,18+/m1/s1
InChIKeyIFKAMRLPPFCVFZ-STYRKBTNSA-N
XLogP0.59
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71000472) is (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1CC2C[C@H]1C(=O)N2c1cc(F)cc(F)c1.
What is the InChIKey of (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is IFKAMRLPPFCVFZ-STYRKBTNSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c21-11-3-12(22)5-13(4-11)26-15-6-18(20(26)29)25(8-15)9-16(24)19(28)27-14(7-23)1-10-2-17(10)27/h3-5,10,14-18H,1-2,6,8-9,24H2/t10-,14?,15?,16?,17+,18+/m1/s1.
What are the key properties of (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 401.42 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71000472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).