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

C27H33F4N3O4 — CID 68694480

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

N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68694480) has the molecular formula C27H33F4N3O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
• PubChem CID: 68694480
• Molecular Formula: C27H33F4N3O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C(O)C(C)C(F)(F)F)cc21
• InChI: InChI=1S/C27H33F4N3O4/c1-15(27(29,30)31)24(37)18-11-20-22(12-26(7-4-8-26)38-25(20)33-13-18)32-14-23(36)21(34-16(2)35)10-17-5-3-6-19(28)9-17/h3,5-6,9,11,13,15,21-24,32,36-37H,4,7-8,10,12,14H2,1-2H3,(H,34,35)/t15?,21-,22-,23-,24?/m0/s1
• InChIKey: FUGFJBHCVREJLC-VEYOZFLVSA-N
• XLogP: 3.90
• TPSA: 103.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 68694480) is N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C(O)C(C)C(F)(F)F)cc21.

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

The InChIKey is FUGFJBHCVREJLC-VEYOZFLVSA-N. The full InChI is InChI=1S/C27H33F4N3O4/c1-15(27(29,30)31)24(37)18-11-20-22(12-26(7-4-8-26)38-25(20)33-13-18)32-14-23(36)21(34-16(2)35)10-17-5-3-6-19(28)9-17/h3,5-6,9,11,13,15,21-24,32,36-37H,4,7-8,10,12,14H2,1-2H3,(H,34,35)/t15?,21-,22-,23-,24?/m0/s1.

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

N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 539.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68694480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).