N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide

C28H36F3N3O3 — CID 68693299

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide (PubChem CID 68693299) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide
• PubChem CID: 68693299
• Molecular Formula: C28H36F3N3O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(F)c(F)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C28H36F3N3O3/c1-16(35)34-21(11-18-6-7-20(29)25(31)24(18)30)23(36)15-32-22-13-28(8-5-9-28)37-26-19(22)10-17(14-33-26)12-27(2,3)4/h6-7,10,14,21-23,32,36H,5,8-9,11-13,15H2,1-4H3,(H,34,35)/t21-,22-,23+/m0/s1
• InChIKey: BUEWYNGUIYACJE-RJGXRXQPSA-N
• XLogP: 4.53
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide (CID 68693299) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)c(F)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide?

The InChIKey is BUEWYNGUIYACJE-RJGXRXQPSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-16(35)34-21(11-18-6-7-20(29)25(31)24(18)30)23(36)15-32-22-13-28(8-5-9-28)37-26-19(22)10-17(14-33-26)12-27(2,3)4/h6-7,10,14,21-23,32,36H,5,8-9,11-13,15H2,1-4H3,(H,34,35)/t21-,22-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide has a molecular weight of 519.61 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide is sourced from PubChem (CID 68693299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).