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

C30H37F3N6O6 — CID 167522056

IUPACN-[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
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C16H14N4O3.C12H21NO2.C2H2F3NO/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,7-10,14H,4-5H2,2H3,(H,20,21);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1
InChIKeyABDTYHRHRQZZHF-XNEPYXRZSA-N
MW634.66 g/mol
LogP2.51
Rot. Bonds10

About 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

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 (PubChem CID 167522056) has the molecular formula C30H37F3N6O6 and a molecular weight of 634.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167522056
Molecular FormulaC30H37F3N6O6
Molecular Weight634.66 g/mol
Exact Mass634.27
IUPAC NameN-[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
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C16H14N4O3.C12H21NO2.C2H2F3NO/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,7-10,14H,4-5H2,2H3,(H,20,21);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1
InChIKeyABDTYHRHRQZZHF-XNEPYXRZSA-N
XLogP2.51
TPSA169.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.66
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;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
(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]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
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
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ABDTYHRHRQZZHF-XNEPYXRZSA-N. The full InChI is InChI=1S/C16H14N4O3.C12H21NO2.C2H2F3NO/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,7-10,14H,4-5H2,2H3,(H,20,21);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1.
What are the key properties of 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?
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 has a molecular weight of 634.66 g/mol, XLogP of 2.51, 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]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).