N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

C25H36F3N5O4 — CID 170632093

IUPACN-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.Cn1cccc(CC(C#N)NC=O)c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H23NO.C10H11N3O2.C2H2F3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-13-4-2-3-8(10(13)15)5-9(6-11)12-7-14;3-2(4,5)1(6)7/h9-10H,6-8H2,1-5H3;2-4,7,9H,5H2,1H3,(H,12,14);(H2,6,7)/t9-,10?;;/m0../s1
InChIKeyJTMFVZMXJHJIPK-NSBDLEMJSA-N
MW527.59 g/mol
LogP2.14
Rot. Bonds5

About N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 170632093) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
PubChem CID170632093
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC NameN-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.Cn1cccc(CC(C#N)NC=O)c1=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H23NO.C10H11N3O2.C2H2F3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-13-4-2-3-8(10(13)15)5-9(6-11)12-7-14;3-2(4,5)1(6)7/h9-10H,6-8H2,1-5H3;2-4,7,9H,5H2,1H3,(H,12,14);(H2,6,7)/t9-,10?;;/m0../s1
InChIKeyJTMFVZMXJHJIPK-NSBDLEMJSA-N
XLogP2.14
TPSA138.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;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

Related Compounds

(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166288
N-[1-cyano-2-(3-fluoro-2,6-dioxo-3H-pyridin-5-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formamide;1,1,1-trifluoroethane
CID 170631902
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631908
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide
CID 170631978
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632006
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632025
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632059
acetylene;(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde;2-(methylamino)-3-(2-oxo-1H-pyridin-3-yl)propanenitrile;2,2,2-trifluoroacetamide
CID 170632067
(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632091
acetylene;N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632114
(1S,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632124

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (CID 170632093) is N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.Cn1cccc(CC(C#N)NC=O)c1=O.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is JTMFVZMXJHJIPK-NSBDLEMJSA-N. The full InChI is InChI=1S/C13H23NO.C10H11N3O2.C2H2F3NO/c1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;1-13-4-2-3-8(10(13)15)5-9(6-11)12-7-14;3-2(4,5)1(6)7/h9-10H,6-8H2,1-5H3;2-4,7,9H,5H2,1H3,(H,12,14);(H2,6,7)/t9-,10?;;/m0../s1.
What are the key properties of N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 527.59 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(1-methyl-2-oxo-3-pyridinyl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).