N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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

C28H41F3N6O4 — CID 170632492

IUPACN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.NC(=O)C(F)(F)F
InChIInChI=1S/C13H16N4O2.C13H23NO.C2H2F3NO/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9-,10?;/m.0./s1
InChIKeyAENPKVQQLXRNGN-KDDYDKPPSA-N
MW582.67 g/mol
LogP2.11
Rot. Bonds5

About N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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

N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 (PubChem CID 170632492) has the molecular formula C28H41F3N6O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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.

Molecular Properties

Compound NameN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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
PubChem CID170632492
Molecular FormulaC28H41F3N6O4
Molecular Weight582.67 g/mol
Exact Mass582.31
IUPAC NameN-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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
SMILESCC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.NC(=O)C(F)(F)F
InChIInChI=1S/C13H16N4O2.C13H23NO.C2H2F3NO/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9-,10?;/m.0./s1
InChIKeyAENPKVQQLXRNGN-KDDYDKPPSA-N
XLogP2.11
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 with MolForge

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Related Compounds

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
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-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-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 170632027
(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
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
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
(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-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 170632158
(1R,2S,5S)-N-[1-cyano-2-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-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 170632214
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
CID 170632271

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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?
The IUPAC name of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 170632492) is N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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.
What is the SMILES notation for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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?
The canonical SMILES for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 is CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CN1CCc2[nH]c(=O)c(CC(C#N)NC=O)cc2C1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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?
The InChIKey is AENPKVQQLXRNGN-KDDYDKPPSA-N. The full InChI is InChI=1S/C13H16N4O2.C13H23NO.C2H2F3NO/c1-17-3-2-12-10(7-17)4-9(13(19)16-12)5-11(6-14)15-8-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7/h4,8,11H,2-3,5,7H2,1H3,(H,15,18)(H,16,19);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9-,10?;/m.0./s1.
What are the key properties of N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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?
N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 has a molecular weight of 582.67 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 is sourced from PubChem (CID 170632492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).