N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide

C35H47F3N6O6 — CID 167521835

IUPACN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC(C)=O)c12.CC.CC1(OCCC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H16N4O3.C14H23NO2.C2H2F3NO.C2H6/c1-4-13-16-12(9-20-17(13)24-6-5-23-3)8-19-10-14(16)15(7-18)21-11(2)22;1-13(2)10-8-15(9-11(10)13)12(16)4-7-17-14(3)5-6-14;3-2(4,5)1(6)7;1-2/h1,8-10,15H,5-6H2,2-3H3,(H,21,22);10-11H,4-9H2,1-3H3;(H2,6,7);1-2H3
InChIKeyJQYOPBPULXDFDH-UHFFFAOYSA-N
MW704.79 g/mol
LogP4.46
Rot. Bonds10

About N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide

N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide (PubChem CID 167521835) has the molecular formula C35H47F3N6O6 and a molecular weight of 704.79 g/mol. Its IUPAC name is N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide
PubChem CID167521835
Molecular FormulaC35H47F3N6O6
Molecular Weight704.79 g/mol
Exact Mass704.35
IUPAC NameN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC(C)=O)c12.CC.CC1(OCCC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H16N4O3.C14H23NO2.C2H2F3NO.C2H6/c1-4-13-16-12(9-20-17(13)24-6-5-23-3)8-19-10-14(16)15(7-18)21-11(2)22;1-13(2)10-8-15(9-11(10)13)12(16)4-7-17-14(3)5-6-14;3-2(4,5)1(6)7;1-2/h1,8-10,15H,5-6H2,2-3H3,(H,21,22);10-11H,4-9H2,1-3H3;(H2,6,7);1-2H3
InChIKeyJQYOPBPULXDFDH-UHFFFAOYSA-N
XLogP4.46
TPSA169.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.79
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521281
(2S)-N-[cyano-[6-methoxy-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
CID 167521701
(1R,2S,5S)-N-[1-cyano-3-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)propyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521711
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522056
N-[cyano-[6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167522067
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522085
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522175
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522208
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522524
(1R,2S,5S)-N-[cyano-[6-(2-methoxyethoxy)-5-(2-trimethylsilylethynyl)-2,7-naphthyridin-4-yl]methyl]-3-[(2S,3R)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522639
N-[cyano-[6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522659
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;ethane;2,2,2-trifluoroacetamide
CID 167522689

Frequently Asked Questions

What is the IUPAC name of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide (CID 167521835) is N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide is C#Cc1c(OCCOC)ncc2cncc(C(C#N)NC(C)=O)c12.CC.CC1(OCCC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide?
The InChIKey is JQYOPBPULXDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3.C14H23NO2.C2H2F3NO.C2H6/c1-4-13-16-12(9-20-17(13)24-6-5-23-3)8-19-10-14(16)15(7-18)21-11(2)22;1-13(2)10-8-15(9-11(10)13)12(16)4-7-17-14(3)5-6-14;3-2(4,5)1(6)7;1-2/h1,8-10,15H,5-6H2,2-3H3,(H,21,22);10-11H,4-9H2,1-3H3;(H2,6,7);1-2H3.
What are the key properties of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide?
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide has a molecular weight of 704.79 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]acetamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxypropan-1-one;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).