(6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone

C25H30BrFN2O5S — CID 86671322

About (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone

(6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone (PubChem CID 86671322) has the molecular formula C25H30BrFN2O5S and a molecular weight of 569.49 g/mol. Its IUPAC name is (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
• PubChem CID: 86671322
• Molecular Formula: C25H30BrFN2O5S
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.10
• IUPAC Name: (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
• SMILES: CC(C)O[C@@H]1CC2(CCN(C(=O)c3ccc(S(=O)(=O)C(C)C)c(Br)n3)CC2)Oc2ccc(F)cc21
• InChI: InChI=1S/C25H30BrFN2O5S/c1-15(2)33-21-14-25(34-20-7-5-17(27)13-18(20)21)9-11-29(12-10-25)24(30)19-6-8-22(23(26)28-19)35(31,32)16(3)4/h5-8,13,15-16,21H,9-12,14H2,1-4H3/t21-/m1/s1
• InChIKey: UPOCGXQSOCGGRS-OAQYLSRUSA-N
• XLogP: 5.09
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone (CID 86671322) is (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone is CC(C)O[C@@H]1CC2(CCN(C(=O)c3ccc(S(=O)(=O)C(C)C)c(Br)n3)CC2)Oc2ccc(F)cc21.

What is the InChIKey of (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

The InChIKey is UPOCGXQSOCGGRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30BrFN2O5S/c1-15(2)33-21-14-25(34-20-7-5-17(27)13-18(20)21)9-11-29(12-10-25)24(30)19-6-8-22(23(26)28-19)35(31,32)16(3)4/h5-8,13,15-16,21H,9-12,14H2,1-4H3/t21-/m1/s1.

What are the key properties of (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone?

(6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 569.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-5-propan-2-ylsulfonyl-2-pyridinyl)-[(4R)-6-fluoro-4-propan-2-yloxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 86671322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).