N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C29H32F3N5O3 — CID 167521896

About N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167521896) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
• PubChem CID: 167521896
• Molecular Formula: C29H32F3N5O3
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
• SMILES: C#Cc1cccc2cncc(C(C#N)NC=O)c12.C[C@H]1CN(C(=O)C(NC(=O)C(F)(F)F)C2(C)CC2)CC1(C)C
• InChI: InChI=1S/C15H23F3N2O2.C14H9N3O/c1-9-7-20(8-13(9,2)3)11(21)10(14(4)5-6-14)19-12(22)15(16,17)18;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18/h9-10H,5-8H2,1-4H3,(H,19,22);1,3-5,7-9,13H,(H,17,18)/t9-,10?;/m0./s1
• InChIKey: NSCYQTNLRRVQGQ-KKFCBZOWSA-N
• XLogP: 3.86
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The IUPAC name of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167521896) is N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The canonical SMILES for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C#Cc1cccc2cncc(C(C#N)NC=O)c12.C[C@H]1CN(C(=O)C(NC(=O)C(F)(F)F)C2(C)CC2)CC1(C)C.

What is the InChIKey of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The InChIKey is NSCYQTNLRRVQGQ-KKFCBZOWSA-N. The full InChI is InChI=1S/C15H23F3N2O2.C14H9N3O/c1-9-7-20(8-13(9,2)3)11(21)10(14(4)5-6-14)19-12(22)15(16,17)18;1-2-10-4-3-5-11-7-16-8-12(14(10)11)13(6-15)17-9-18/h9-10H,5-8H2,1-4H3,(H,19,22);1,3-5,7-9,13H,(H,17,18)/t9-,10?;/m0./s1.

What are the key properties of N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 555.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;2,2,2-trifluoro-N-[1-(1-methylcyclopropyl)-2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167521896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).