(3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide

C31H34F3N5O3 — CID 167521284

About (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 167521284) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 167521284
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: C#Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3CC4(CCCCC4)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)c12
• InChI: InChI=1S/C31H34F3N5O3/c1-5-19-10-9-11-20-16-36-17-21(24(19)20)22(15-35)37-26(40)23-14-30(12-7-6-8-13-30)18-39(23)27(41)25(29(2,3)4)38-28(42)31(32,33)34/h1,9-11,16-17,22-23,25H,6-8,12-14,18H2,2-4H3,(H,37,40)(H,38,42)/t22?,23-,25+/m0/s1
• InChIKey: HBJPGSQSYHYXAV-LZLCBIMRSA-N
• XLogP: 4.54
• TPSA: 115.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 167521284) is (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide is C#Cc1cccc2cncc(C(C#N)NC(=O)[C@@H]3CC4(CCCCC4)CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)c12.

What is the InChIKey of (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is HBJPGSQSYHYXAV-LZLCBIMRSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c1-5-19-10-9-11-20-16-36-17-21(24(19)20)22(15-35)37-26(40)23-14-30(12-7-6-8-13-30)18-39(23)27(41)25(29(2,3)4)38-28(42)31(32,33)34/h1,9-11,16-17,22-23,25H,6-8,12-14,18H2,2-4H3,(H,37,40)(H,38,42)/t22?,23-,25+/m0/s1.

What are the key properties of (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 167521284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).