2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C58H62Br2N10O15 — CID 159369948

About 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 159369948) has the molecular formula C58H62Br2N10O15 and a molecular weight of 1299.00 g/mol. Its IUPAC name is 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 159369948
• Molecular Formula: C58H62Br2N10O15
• Molecular Weight: 1299.00 g/mol
• Exact Mass: 1296.28
• IUPAC Name: 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.Cc1ccc(Br)nc1NC(=O)[C@H]1NC[C@H]2C[C@H]21
• InChI: InChI=1S/C29H30BrN5O7.C17H18N2O7.C12H14BrN3O/c1-13-3-6-22(30)31-28(13)32-29(39)25-17-7-15(17)9-34(25)23(38)10-35-19-5-4-16(8-18(19)24(33-35)14(2)36)42-21-12-41-26-20(37)11-40-27(21)26;1-8(20)15-10-4-9(2-3-11(10)19(18-15)5-14(22)23)26-13-7-25-16-12(21)6-24-17(13)16;1-6-2-3-9(13)15-11(6)16-12(17)10-8-4-7(8)5-14-10/h3-6,8,15,17,20-21,25-27,37H,7,9-12H2,1-2H3,(H,31,32,39);2-4,12-13,16-17,21H,5-7H2,1H3,(H,22,23);2-3,7-8,10,14H,4-5H2,1H3,(H,15,16,17)/t15-,17-,20-,21-,25+,26-,27-;12-,13-,16-,17-;7-,8-,10+/m111/s1
• InChIKey: LJPNTAJCWVNFAG-SBGHRCATSA-N
• XLogP: 4.02
• TPSA: 319.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 159369948) is 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc12.Cc1ccc(Br)nc1NC(=O)[C@H]1NC[C@H]2C[C@H]21.

What is the InChIKey of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LJPNTAJCWVNFAG-SBGHRCATSA-N. The full InChI is InChI=1S/C29H30BrN5O7.C17H18N2O7.C12H14BrN3O/c1-13-3-6-22(30)31-28(13)32-29(39)25-17-7-15(17)9-34(25)23(38)10-35-19-5-4-16(8-18(19)24(33-35)14(2)36)42-21-12-41-26-20(37)11-40-27(21)26;1-8(20)15-10-4-9(2-3-11(10)19(18-15)5-14(22)23)26-13-7-25-16-12(21)6-24-17(13)16;1-6-2-3-9(13)15-11(6)16-12(17)10-8-4-7(8)5-14-10/h3-6,8,15,17,20-21,25-27,37H,7,9-12H2,1-2H3,(H,31,32,39);2-4,12-13,16-17,21H,5-7H2,1H3,(H,22,23);2-3,7-8,10,14H,4-5H2,1H3,(H,15,16,17)/t15-,17-,20-,21-,25+,26-,27-;12-,13-,16-,17-;7-,8-,10+/m111/s1.

What are the key properties of 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 1299.00 g/mol, XLogP of 4.02, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetic acid;(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 159369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).