N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H33F6N5O5 — CID 167481192

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(OCC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C25H33F6N5O5/c1-11(41-10-24(26,27)28)16(34-21(40)25(29,30)31)20(39)36-9-14-15(23(14,4)5)17(36)19(38)33-13(8-32)6-12-7-22(2,3)35-18(12)37/h11-17H,6-7,9-10H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)
InChIKeyMQXOZSKMKMKJNR-UHFFFAOYSA-N
MW597.56 g/mol
LogP1.80
Rot. Bonds9

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481192) has the molecular formula C25H33F6N5O5 and a molecular weight of 597.56 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481192
Molecular FormulaC25H33F6N5O5
Molecular Weight597.56 g/mol
Exact Mass597.24
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(OCC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C2(C)C
InChIInChI=1S/C25H33F6N5O5/c1-11(41-10-24(26,27)28)16(34-21(40)25(29,30)31)20(39)36-9-14-15(23(14,4)5)17(36)19(38)33-13(8-32)6-12-7-22(2,3)35-18(12)37/h11-17H,6-7,9-10H2,1-5H3,(H,33,38)(H,34,40)(H,35,37)
InChIKeyMQXOZSKMKMKJNR-UHFFFAOYSA-N
XLogP1.80
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide 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-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481192) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(OCC(F)(F)F)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC(C)(C)NC1=O)C2(C)C.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MQXOZSKMKMKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6N5O5/c1-11(41-10-24(26,27)28)16(34-21(40)25(29,30)31)20(39)36-9-14-15(23(14,4)5)17(36)19(38)33-13(8-32)6-12-7-22(2,3)35-18(12)37/h11-17H,6-7,9-10H2,1-5H3,(H,33,38)(H,34,40)(H,35,37).
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 597.56 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).