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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide

C47H56F4N6O5 — CID 158970099

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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide

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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide (PubChem CID 158970099) has the molecular formula C47H56F4N6O5 and a molecular weight of 860.99 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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
• PubChem CID: 158970099
• Molecular Formula: C47H56F4N6O5
• Molecular Weight: 860.99 g/mol
• Exact Mass: 860.42
• IUPAC Name: 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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide
• SMILES: C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)OCc2ccccc23)CC1.C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CCCc4ccccc43)C2)CC1
• InChI: InChI=1S/C24H29F2N3O2.C23H27F2N3O3/c1-3-24(11-12-24)28-20(30)19(15-22(2,25)26)27-21(31)29-14-13-23(16-29)10-6-8-17-7-4-5-9-18(17)23;1-3-22(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/h1,4-5,7,9,19H,6,8,10-16H2,2H3,(H,27,31)(H,28,30);1,4-7,18H,8-15H2,2H3,(H,26,30)(H,27,29)/t19-,23?;18-/m00/s1
• InChIKey: JNRWDMIUNXNOKA-FMKZNQQISA-N
• XLogP: 6.29
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.99
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
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 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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide (CID 158970099) is 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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide is C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CC2)OCc2ccccc23)CC1.C#CC1(NC(=O)[C@H](CC(C)(F)F)NC(=O)N2CCC3(CCCc4ccccc43)C2)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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?

The InChIKey is JNRWDMIUNXNOKA-FMKZNQQISA-N. The full InChI is InChI=1S/C24H29F2N3O2.C23H27F2N3O3/c1-3-24(11-12-24)28-20(30)19(15-22(2,25)26)27-21(31)29-14-13-23(16-29)10-6-8-17-7-4-5-9-18(17)23;1-3-22(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/h1,4-5,7,9,19H,6,8,10-16H2,2H3,(H,27,31)(H,28,30);1,4-7,18H,8-15H2,2H3,(H,26,30)(H,27,29)/t19-,23?;18-/m00/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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide?

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[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 860.99 g/mol, XLogP of 6.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 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;N-[(2S)-1-[(1-ethynylcyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]spiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 158970099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).