(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C20H27F2N5O5 — CID 166156957

IUPAC(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C#N)C[C@@H]3CCCNC3=O)N(C(=O)[C@H](O)NC(=O)C(F)F)C[C@@H]21
InChIInChI=1S/C20H27F2N5O5/c1-20(2)11-8-27(19(32)18(31)26-17(30)14(21)22)13(12(11)20)16(29)25-10(7-23)6-9-4-3-5-24-15(9)28/h9-14,18,31H,3-6,8H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t9-,10+,11-,12-,13-,18-/m0/s1
InChIKeyDOIYWFBHZNUWEY-QUNJAEBKSA-N
MW455.46 g/mol
LogP-0.91
Rot. Bonds7

About (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156957) has the molecular formula C20H27F2N5O5 and a molecular weight of 455.46 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166156957
Molecular FormulaC20H27F2N5O5
Molecular Weight455.46 g/mol
Exact Mass455.20
IUPAC Name(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C#N)C[C@@H]3CCCNC3=O)N(C(=O)[C@H](O)NC(=O)C(F)F)C[C@@H]21
InChIInChI=1S/C20H27F2N5O5/c1-20(2)11-8-27(19(32)18(31)26-17(30)14(21)22)13(12(11)20)16(29)25-10(7-23)6-9-4-3-5-24-15(9)28/h9-14,18,31H,3-6,8H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t9-,10+,11-,12-,13-,18-/m0/s1
InChIKeyDOIYWFBHZNUWEY-QUNJAEBKSA-N
XLogP-0.91
TPSA151.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156957) is (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C#N)C[C@@H]3CCCNC3=O)N(C(=O)[C@H](O)NC(=O)C(F)F)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DOIYWFBHZNUWEY-QUNJAEBKSA-N. The full InChI is InChI=1S/C20H27F2N5O5/c1-20(2)11-8-27(19(32)18(31)26-17(30)14(21)22)13(12(11)20)16(29)25-10(7-23)6-9-4-3-5-24-15(9)28/h9-14,18,31H,3-6,8H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t9-,10+,11-,12-,13-,18-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 455.46 g/mol, XLogP of -0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1R)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-2-hydroxyacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).