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

C28H33F3N6O5 — CID 167522175

IUPACN-[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
SMILESC#Cc1c(OC)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/C14H10N4O2.C12H21NO2.C2H2F3NO/c1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,5-8,12H,2H3,(H,18,19);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1
InChIKeyILYIVTGLUIMHMJ-XNEPYXRZSA-N
MW590.60 g/mol
LogP2.49
Rot. Bonds7

About 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

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 (PubChem CID 167522175) has the molecular formula C28H33F3N6O5 and a molecular weight of 590.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167522175
Molecular FormulaC28H33F3N6O5
Molecular Weight590.60 g/mol
Exact Mass590.25
IUPAC NameN-[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
SMILESC#Cc1c(OC)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/C14H10N4O2.C12H21NO2.C2H2F3NO/c1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,5-8,12H,2H3,(H,18,19);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1
InChIKeyILYIVTGLUIMHMJ-XNEPYXRZSA-N
XLogP2.49
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.60
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(OC)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-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?
The InChIKey is ILYIVTGLUIMHMJ-XNEPYXRZSA-N. The full InChI is InChI=1S/C14H10N4O2.C12H21NO2.C2H2F3NO/c1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1,5-8,12H,2H3,(H,18,19);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-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?
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 has a molecular weight of 590.60 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167522175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).