N-[cyano-(5-ethynylisoquinolin-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

C31H36F3N5O4 — CID 167522836

IUPACN-[cyano-(5-ethynylisoquinolin-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
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C14H9N3O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyLIIFNXRRCYJOGG-DDSAHXNVSA-N
MW599.65 g/mol
LogP4.01
Rot. Bonds7

About N-[cyano-(5-ethynylisoquinolin-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

N-[cyano-(5-ethynylisoquinolin-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 (PubChem CID 167522836) has the molecular formula C31H36F3N5O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-[cyano-(5-ethynylisoquinolin-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.

Molecular Properties

Compound NameN-[cyano-(5-ethynylisoquinolin-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
PubChem CID167522836
Molecular FormulaC31H36F3N5O4
Molecular Weight599.65 g/mol
Exact Mass599.27
IUPAC NameN-[cyano-(5-ethynylisoquinolin-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
SMILESC#Cc1cccc2cncc(C(C#N)NC=O)c12.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25NO2.C14H9N3O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyLIIFNXRRCYJOGG-DDSAHXNVSA-N
XLogP4.01
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[cyano-(5-ethynylisoquinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-ethynylisoquinolin-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?
The IUPAC name of N-[cyano-(5-ethynylisoquinolin-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 167522836) is N-[cyano-(5-ethynylisoquinolin-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.
What is the SMILES notation for N-[cyano-(5-ethynylisoquinolin-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?
The canonical SMILES for N-[cyano-(5-ethynylisoquinolin-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 is C#Cc1cccc2cncc(C(C#N)NC=O)c12.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(5-ethynylisoquinolin-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?
The InChIKey is LIIFNXRRCYJOGG-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H25NO2.C14H9N3O.C2H2F3NO/c1-10(18-15(4)5-6-15)7-13(17)16-8-11-12(9-16)14(11,2)3;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7)/t10-,11?,12?;;/m1../s1.
What are the key properties of N-[cyano-(5-ethynylisoquinolin-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?
N-[cyano-(5-ethynylisoquinolin-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 has a molecular weight of 599.65 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-ethynylisoquinolin-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 is sourced from PubChem (CID 167522836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).