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

C27H35ClF3N5O4 — CID 167522066

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;methane;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;methane;2,2,2-trifluoroacetamide (PubChem CID 167522066) has the molecular formula C27H35ClF3N5O4 and a molecular weight of 586.06 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;methane;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;methane;2,2,2-trifluoroacetamide
• PubChem CID: 167522066
• Molecular Formula: C27H35ClF3N5O4
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.23
• 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;methane;2,2,2-trifluoroacetamide
• SMILES: C.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.CH4/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);1H4/t;8-,9?,10?;;/m.1../s1
• InChIKey: KBGAIPJYDBSGPF-OAKNSVTESA-N
• XLogP: 4.39
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	4.39
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;methane;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;methane;2,2,2-trifluoroacetamide (CID 167522066) 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;methane;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;methane;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;methane;2,2,2-trifluoroacetamide is C.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;methane;2,2,2-trifluoroacetamide?

The InChIKey is KBGAIPJYDBSGPF-OAKNSVTESA-N. The full InChI is InChI=1S/C12H8ClN3O.C12H21NO2.C2H2F3NO.CH4/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);1H4/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;methane;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;methane;2,2,2-trifluoroacetamide has a molecular weight of 586.06 g/mol, XLogP of 4.39, 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;methane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).