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

C32H41FN4O4S — CID 71453954

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide (PubChem CID 71453954) has the molecular formula C32H41FN4O4S and a molecular weight of 596.77 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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide.

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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
• PubChem CID: 71453954
• Molecular Formula: C32H41FN4O4S
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.28
• 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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
• SMILES: COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C32H41FN4O4S/c1-31(2,3)15-20-13-23-25(16-32(9-6-10-32)41-29(23)36-17-20)35-18-26(38)24(37-27(39)19-40-4)14-21-7-5-8-22(28(21)33)30-34-11-12-42-30/h5,7-8,11-13,17,24-26,35,38H,6,9-10,14-16,18-19H2,1-4H3,(H,37,39)/t24-,25-,26+/m0/s1
• InChIKey: IVHJMOJHRRFXHT-KKUQBAQOSA-N
• XLogP: 5.00
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?

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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide (CID 71453954) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide.

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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?

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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?

The InChIKey is IVHJMOJHRRFXHT-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H41FN4O4S/c1-31(2,3)15-20-13-23-25(16-32(9-6-10-32)41-29(23)36-17-20)35-18-26(38)24(37-27(39)19-40-4)14-21-7-5-8-22(28(21)33)30-34-11-12-42-30/h5,7-8,11-13,17,24-26,35,38H,6,9-10,14-16,18-19H2,1-4H3,(H,37,39)/t24-,25-,26+/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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide?

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide has a molecular weight of 596.77 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 71453954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).