N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide

C26H31ClF3N5O4 — CID 167523033

About N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167523033) has the molecular formula C26H31ClF3N5O4 and a molecular weight of 570.01 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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 Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167523033
• Molecular Formula: C26H31ClF3N5O4
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
• SMILES: CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H8ClN3O.C12H21NO2.C2H2F3NO/c13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1-3,5-7,11H,(H,16,17);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1
• InChIKey: LWXKDQMXJWFIQU-XNEPYXRZSA-N
• XLogP: 3.76
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide (CID 167523033) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F.

What is the InChIKey of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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 LWXKDQMXJWFIQU-XNEPYXRZSA-N. The full InChI is InChI=1S/C12H8ClN3O.C12H21NO2.C2H2F3NO/c13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;3-2(4,5)1(6)7/h1-3,5-7,11H,(H,16,17);8-10H,5-7H2,1-4H3;(H2,6,7)/t;8-,9?,10?;/m.1./s1.

What are the key properties of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide?

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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 570.01 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]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 167523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).