N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide

C23H27F2N3O3 — CID 58054596

About N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide

N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide (PubChem CID 58054596) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide
• PubChem CID: 58054596
• Molecular Formula: C23H27F2N3O3
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide
• SMILES: C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)OCc2ccccc23)CC1
• InChI: InChI=1S/C23H27F2N3O3/c1-3-22(8-9-22)27-19(29)18(14-21(2,24)25)26-20(30)28-12-10-23(11-13-28)17-7-5-4-6-16(17)15-31-23/h1,4-7,18H,8-15H2,2H3,(H,26,30)(H,27,29)/t18-/m0/s1
• InChIKey: ODBLTCHNDSQDEF-SFHVURJKSA-N
• XLogP: 2.91
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide (CID 58054596) is N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide is C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)OCc2ccccc23)CC1.

What is the InChIKey of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide?

The InChIKey is ODBLTCHNDSQDEF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-3-22(8-9-22)27-19(29)18(14-21(2,24)25)26-20(30)28-12-10-23(11-13-28)17-7-5-4-6-16(17)15-31-23/h1,4-7,18H,8-15H2,2H3,(H,26,30)(H,27,29)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide?

N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 58054596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).