3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C37H31Br2F8N5O7S2 — CID 158264489

About 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 158264489) has the molecular formula C37H31Br2F8N5O7S2 and a molecular weight of 1033.61 g/mol. Its IUPAC name is 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 158264489
• Molecular Formula: C37H31Br2F8N5O7S2
• Molecular Weight: 1033.61 g/mol
• Exact Mass: 1030.99
• IUPAC Name: 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: NCc1cc(Br)ncc1F.O=C(CCc1cc(Br)ncc1F)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F.O=C(O)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F
• InChI: InChI=1S/C19H15BrF4N2O3S.C12H10F3NO4S.C6H6BrFN2/c20-16-7-10(14(22)8-25-16)1-6-15(27)18-17-13(19(17,23)24)9-26(18)30(28,29)12-4-2-11(21)3-5-12;13-6-1-3-7(4-2-6)21(19,20)16-5-8-9(12(8,14)15)10(16)11(17)18;7-6-1-4(2-9)5(8)3-10-6/h2-5,7-8,13,17-18H,1,6,9H2;1-4,8-10H,5H2,(H,17,18);1,3H,2,9H2/t13-,17-,18+;8-,9-,10-;/m00./s1
• InChIKey: GIGPILXVXYZVFO-ADOODVGQSA-N
• XLogP: 6.18
• TPSA: 180.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 158264489) is 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is NCc1cc(Br)ncc1F.O=C(CCc1cc(Br)ncc1F)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F.O=C(O)[C@@H]1[C@@H]2[C@H](CN1S(=O)(=O)c1ccc(F)cc1)C2(F)F.

What is the InChIKey of 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is GIGPILXVXYZVFO-ADOODVGQSA-N. The full InChI is InChI=1S/C19H15BrF4N2O3S.C12H10F3NO4S.C6H6BrFN2/c20-16-7-10(14(22)8-25-16)1-6-15(27)18-17-13(19(17,23)24)9-26(18)30(28,29)12-4-2-11(21)3-5-12;13-6-1-3-7(4-2-6)21(19,20)16-5-8-9(12(8,14)15)10(16)11(17)18;7-6-1-4(2-9)5(8)3-10-6/h2-5,7-8,13,17-18H,1,6,9H2;1-4,8-10H,5H2,(H,17,18);1,3H,2,9H2/t13-,17-,18+;8-,9-,10-;/m00./s1.

What are the key properties of 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 1033.61 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-5-fluoro-4-pyridinyl)-1-[(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one;(2-bromo-5-fluoro-4-pyridinyl)methanamine;(1S,2S,5R)-6,6-difluoro-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 158264489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).