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;ethane;2,2,2-trifluoroacetamide

C33H42F3N5O4 — CID 167522119

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;ethane;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;ethane;2,2,2-trifluoroacetamide (PubChem CID 167522119) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 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;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 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;ethane;2,2,2-trifluoroacetamide
• PubChem CID: 167522119
• Molecular Formula: C33H42F3N5O4
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.32
• IUPAC Name: 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;ethane;2,2,2-trifluoroacetamide
• SMILES: C#Cc1cccc2cncc(C(C#N)NC=O)c12.CC.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CC1.NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H25NO2.C14H9N3O.C2H2F3NO.C2H6/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;1-2/h10-12H,5-9H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7);1-2H3/t10-,11?,12?;;;/m1.../s1
• InChIKey: GEXFFNRGFSKMDC-UYRCGDKNSA-N
• XLogP: 5.04
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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;ethane;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;ethane;2,2,2-trifluoroacetamide (CID 167522119) 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;ethane;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;ethane;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;ethane;2,2,2-trifluoroacetamide is C#Cc1cccc2cncc(C(C#N)NC=O)c12.CC.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;ethane;2,2,2-trifluoroacetamide?

The InChIKey is GEXFFNRGFSKMDC-UYRCGDKNSA-N. The full InChI is InChI=1S/C15H25NO2.C14H9N3O.C2H2F3NO.C2H6/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;1-2/h10-12H,5-9H2,1-4H3;1,3-5,7-9,13H,(H,17,18);(H2,6,7);1-2H3/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;ethane;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;ethane;2,2,2-trifluoroacetamide has a molecular weight of 629.72 g/mol, XLogP of 5.04, 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;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).