N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C23H34F3N5O4 — CID 166891571

IUPACN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16,18,29,33H,6-8,10H2,1-5H3,(H,28,32)(H,30,35)/t11-,12-,13-,14-,15-,16+,18?/m0/s1
InChIKeyGOKKJUJOQGMALK-IMUAPMKTSA-N
MW501.55 g/mol
LogP0.89
Rot. Bonds7

About N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 166891571) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID166891571
Molecular FormulaC23H34F3N5O4
Molecular Weight501.55 g/mol
Exact Mass501.26
IUPAC NameN-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16,18,29,33H,6-8,10H2,1-5H3,(H,28,32)(H,30,35)/t11-,12-,13-,14-,15-,16+,18?/m0/s1
InChIKeyGOKKJUJOQGMALK-IMUAPMKTSA-N
XLogP0.89
TPSA134.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 50.89
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 N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide 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 N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 166891571) is N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GOKKJUJOQGMALK-IMUAPMKTSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16,18,29,33H,6-8,10H2,1-5H3,(H,28,32)(H,30,35)/t11-,12-,13-,14-,15-,16+,18?/m0/s1.
What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 501.55 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1R,2S,5S)-2-[[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 166891571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).