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

C29H39ClF3N5O4 — CID 167522489

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

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167522489) has the molecular formula C29H39ClF3N5O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167522489
• Molecular Formula: C29H39ClF3N5O4
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• SMILES: C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC(C)(C)C.N#CC(NC=O)c1cncc2cccc(Cl)c12.NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H29NO2.C12H8ClN3O.C2H2F3NO/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/t11-,12+;;/m0../s1
• InChIKey: BNKGLPSUDLVPQC-UVDYRLMLSA-N
• XLogP: 5.32
• TPSA: 138.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	5.32
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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (CID 167522489) is N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC(C)(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)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is BNKGLPSUDLVPQC-UVDYRLMLSA-N. The full InChI is InChI=1S/C15H29NO2.C12H8ClN3O.C2H2F3NO/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;13-10-3-1-2-8-5-15-6-9(12(8)10)11(4-14)16-7-17;3-2(4,5)1(6)7/h11-12H,8-10H2,1-7H3;1-3,5-7,11H,(H,16,17);(H2,6,7)/t11-,12+;;/m0../s1.

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

N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 614.11 g/mol, XLogP of 5.32, 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-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).