N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C26H33ClF3N5O4 — CID 167523038

About N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167523038) has the molecular formula C26H33ClF3N5O4 and a molecular weight of 572.03 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167523038
• Molecular Formula: C26H33ClF3N5O4
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.N#CC(NC=O)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H8ClN3O.C12H23NO2.C2H2F3NO/c13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h1-3,5-7,11H,(H,16,17);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1
• InChIKey: WBDAPGPKORUJMM-MUXCAIEMSA-N
• XLogP: 4.15
• 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	572.03
LogP ≤ 5	4.15
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)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167523038) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.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)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is WBDAPGPKORUJMM-MUXCAIEMSA-N. The full InChI is InChI=1S/C12H8ClN3O.C12H23NO2.C2H2F3NO/c13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7/h1-3,5-7,11H,(H,16,17);9-10H,6-8H2,1-5H3;(H2,6,7)/t;9?,10-;/m.1./s1.

What are the key properties of N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 572.03 g/mol, XLogP of 4.15, 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)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167523038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).