N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H32F3N5O3 — CID 164701743

IUPACN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)N1CC2C(C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C22H32F3N5O3/c1-11(2)16(28-10-22(23,24)25)20(33)30-9-14-15(21(14,3)4)17(30)19(32)29-13(8-26)7-12-5-6-27-18(12)31/h11-17,28H,5-7,9-10H2,1-4H3,(H,27,31)(H,29,32)/t12-,13-,14?,15?,16-,17?/m0/s1
InChIKeyGTTPWNVXXSZHPB-MYVRGUCPSA-N
MW471.52 g/mol
LogP1.18
Rot. Bonds8

About N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 164701743) has the molecular formula C22H32F3N5O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID164701743
Molecular FormulaC22H32F3N5O3
Molecular Weight471.52 g/mol
Exact Mass471.25
IUPAC NameN-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)N1CC2C(C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
InChIInChI=1S/C22H32F3N5O3/c1-11(2)16(28-10-22(23,24)25)20(33)30-9-14-15(21(14,3)4)17(30)19(32)29-13(8-26)7-12-5-6-27-18(12)31/h11-17,28H,5-7,9-10H2,1-4H3,(H,27,31)(H,29,32)/t12-,13-,14?,15?,16-,17?/m0/s1
InChIKeyGTTPWNVXXSZHPB-MYVRGUCPSA-N
XLogP1.18
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 164701743) is N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NCC(F)(F)F)C(=O)N1CC2C(C1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C.
What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GTTPWNVXXSZHPB-MYVRGUCPSA-N. The full InChI is InChI=1S/C22H32F3N5O3/c1-11(2)16(28-10-22(23,24)25)20(33)30-9-14-15(21(14,3)4)17(30)19(32)29-13(8-26)7-12-5-6-27-18(12)31/h11-17,28H,5-7,9-10H2,1-4H3,(H,27,31)(H,29,32)/t12-,13-,14?,15?,16-,17?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-(2,2,2-trifluoroethylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 164701743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).