N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide

C31H39FN4O3S — CID 67270905

About N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide (PubChem CID 67270905) has the molecular formula C31H39FN4O3S and a molecular weight of 566.74 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 67270905
• Molecular Formula: C31H39FN4O3S
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(-c2cncs2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C31H39FN4O3S/c1-19(37)36-25(11-20-8-22(12-23(32)9-20)28-17-33-18-40-28)27(38)16-34-26-14-31(6-5-7-31)39-29-24(26)10-21(15-35-29)13-30(2,3)4/h8-10,12,15,17-18,25-27,34,38H,5-7,11,13-14,16H2,1-4H3,(H,36,37)/t25-,26-,27-/m0/s1
• InChIKey: KXYYQZVWUQQCGP-QKDODKLFSA-N
• XLogP: 5.38
• TPSA: 96.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide (CID 67270905) is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(-c2cncs2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is KXYYQZVWUQQCGP-QKDODKLFSA-N. The full InChI is InChI=1S/C31H39FN4O3S/c1-19(37)36-25(11-20-8-22(12-23(32)9-20)28-17-33-18-40-28)27(38)16-34-26-14-31(6-5-7-31)39-29-24(26)10-21(15-35-29)13-30(2,3)4/h8-10,12,15,17-18,25-27,34,38H,5-7,11,13-14,16H2,1-4H3,(H,36,37)/t25-,26-,27-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 566.74 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 67270905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).