N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H34F3N5O4 — CID 166840731

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC3(CC3)NC1=O)C2(C)C
InChIInChI=1S/C25H34F3N5O4/c1-22(2,3)17(31-21(37)25(26,27)28)20(36)33-11-14-15(23(14,4)5)16(33)19(35)30-13(10-29)8-12-9-24(6-7-24)32-18(12)34/h12-17H,6-9,11H2,1-5H3,(H,30,35)(H,31,37)(H,32,34)
InChIKeyKZGNHBWYSXVQPY-UHFFFAOYSA-N
MW525.57 g/mol
LogP1.63
Rot. Bonds6

About N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166840731) has the molecular formula C25H34F3N5O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166840731
Molecular FormulaC25H34F3N5O4
Molecular Weight525.57 g/mol
Exact Mass525.26
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC3(CC3)NC1=O)C2(C)C
InChIInChI=1S/C25H34F3N5O4/c1-22(2,3)17(31-21(37)25(26,27)28)20(36)33-11-14-15(23(14,4)5)16(33)19(35)30-13(10-29)8-12-9-24(6-7-24)32-18(12)34/h12-17H,6-9,11H2,1-5H3,(H,30,35)(H,31,37)(H,32,34)
InChIKeyKZGNHBWYSXVQPY-UHFFFAOYSA-N
XLogP1.63
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166840731) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CC3(CC3)NC1=O)C2(C)C.
What is the InChIKey of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KZGNHBWYSXVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O4/c1-22(2,3)17(31-21(37)25(26,27)28)20(36)33-11-14-15(23(14,4)5)16(33)19(35)30-13(10-29)8-12-9-24(6-7-24)32-18(12)34/h12-17H,6-9,11H2,1-5H3,(H,30,35)(H,31,37)(H,32,34).
What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166840731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).