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

C28H37F2N3O3 — CID 68704120

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

N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68704120) has the molecular formula C28H37F2N3O3 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68704120
• Molecular Formula: C28H37F2N3O3
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc([C@H](F)C(C)(C)C)cc21
• InChI: InChI=1S/C28H37F2N3O3/c1-17(34)33-22(12-18-7-5-8-20(29)11-18)24(35)16-31-23-14-28(9-6-10-28)36-26-21(23)13-19(15-32-26)25(30)27(2,3)4/h5,7-8,11,13,15,22-25,31,35H,6,9-10,12,14,16H2,1-4H3,(H,33,34)/t22-,23-,24-,25-/m0/s1
• InChIKey: XNDWXAGCFOIELQ-QORCZRPOSA-N
• XLogP: 4.72
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 68704120) is N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

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

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

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

The InChIKey is XNDWXAGCFOIELQ-QORCZRPOSA-N. The full InChI is InChI=1S/C28H37F2N3O3/c1-17(34)33-22(12-18-7-5-8-20(29)11-18)24(35)16-31-23-14-28(9-6-10-28)36-26-21(23)13-19(15-32-26)25(30)27(2,3)4/h5,7-8,11,13,15,22-25,31,35H,6,9-10,12,14,16H2,1-4H3,(H,33,34)/t22-,23-,24-,25-/m0/s1.

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

N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 501.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68704120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).