N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide

C25H33F4N5O4 — CID 167480984

IUPACN-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide
SMILESCC1(C)C2CN(C(=O)C(CC3(F)CC3)NC(=O)C(F)(F)F)C(C(C#N)CC3CC4(CC4)NC3=O)C21.NC=O
InChIInChI=1S/C24H30F4N4O3.CH3NO/c1-21(2)14-11-32(19(34)15(9-22(25)3-4-22)30-20(35)24(26,27)28)17(16(14)21)13(10-29)7-12-8-23(5-6-23)31-18(12)33;2-1-3/h12-17H,3-9,11H2,1-2H3,(H,30,35)(H,31,33);1H,(H2,2,3)
InChIKeySYXSZDGATHGMPC-UHFFFAOYSA-N
MW543.56 g/mol
LogP1.71
Rot. Bonds7

About N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide

N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide (PubChem CID 167480984) has the molecular formula C25H33F4N5O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide.

Molecular Properties

Compound NameN-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide
PubChem CID167480984
Molecular FormulaC25H33F4N5O4
Molecular Weight543.56 g/mol
Exact Mass543.25
IUPAC NameN-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide
SMILESCC1(C)C2CN(C(=O)C(CC3(F)CC3)NC(=O)C(F)(F)F)C(C(C#N)CC3CC4(CC4)NC3=O)C21.NC=O
InChIInChI=1S/C24H30F4N4O3.CH3NO/c1-21(2)14-11-32(19(34)15(9-22(25)3-4-22)30-20(35)24(26,27)28)17(16(14)21)13(10-29)7-12-8-23(5-6-23)31-18(12)33;2-1-3/h12-17H,3-9,11H2,1-2H3,(H,30,35)(H,31,33);1H,(H2,2,3)
InChIKeySYXSZDGATHGMPC-UHFFFAOYSA-N
XLogP1.71
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide?
The IUPAC name of N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide (CID 167480984) is N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide.
What is the SMILES notation for N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide?
The canonical SMILES for N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide is CC1(C)C2CN(C(=O)C(CC3(F)CC3)NC(=O)C(F)(F)F)C(C(C#N)CC3CC4(CC4)NC3=O)C21.NC=O.
What is the InChIKey of N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide?
The InChIKey is SYXSZDGATHGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N4O3.CH3NO/c1-21(2)14-11-32(19(34)15(9-22(25)3-4-22)30-20(35)24(26,27)28)17(16(14)21)13(10-29)7-12-8-23(5-6-23)31-18(12)33;2-1-3/h12-17H,3-9,11H2,1-2H3,(H,30,35)(H,31,33);1H,(H2,2,3).
What are the key properties of N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide?
N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide has a molecular weight of 543.56 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;formamide is sourced from PubChem (CID 167480984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).