2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane

C102H118Br3N17O10S3 — CID 159778672

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane (PubChem CID 159778672) has the molecular formula C102H118Br3N17O10S3 and a molecular weight of 2079.09 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane
• PubChem CID: 159778672
• Molecular Formula: C102H118Br3N17O10S3
• Molecular Weight: 2079.09 g/mol
• Exact Mass: 2074.60
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(Cc4nc(C(C)(C)C)cs4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1C(=O)OC(C)(C)C.[2H]CC
• InChI: InChI=1S/C37H38BrN7O3S.C26H34BrN3O3S.C21H26BrN3OS.C16H14N4O3.C2H6/c1-20-7-10-32(38)41-26(20)12-29(47)28-13-37(15-33-42-30(19-49-33)36(4,5)6)14-31(37)45(28)34(48)18-44-27-9-8-23(24-16-39-22(3)40-17-24)11-25(27)35(43-44)21(2)46;1-15-8-9-21(27)28-16(15)10-18(31)17-11-26(13-22-29-19(14-34-22)24(2,3)4)12-20(26)30(17)23(32)33-25(5,6)7;1-12-5-6-18(22)24-13(12)7-15(26)14-8-21(9-16(21)23-14)10-19-25-17(11-27-19)20(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-2/h7-11,16-17,19,28,31H,12-15,18H2,1-6H3;8-9,14,17,20H,10-13H2,1-7H3;5-6,11,14,16,23H,7-10H2,1-4H3;3-7H,8H2,1-2H3,(H,22,23);1-2H3/t28-,31+,37-;17-,20+,26-;14-,16+,21-;;/m000../s1/i;;;;1D
• InChIKey: NHBPIUNZUYNIID-WZKKANLNSA-N
• XLogP: 20.16
• TPSA: 349.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.09
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane (CID 159778672) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@@]3(Cc4nc(C(C)(C)C)cs4)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1.Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(Cc3nc(C(C)(C)C)cs3)C[C@H]2N1C(=O)OC(C)(C)C.[2H]CC.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane?

The InChIKey is NHBPIUNZUYNIID-WZKKANLNSA-N. The full InChI is InChI=1S/C37H38BrN7O3S.C26H34BrN3O3S.C21H26BrN3OS.C16H14N4O3.C2H6/c1-20-7-10-32(38)41-26(20)12-29(47)28-13-37(15-33-42-30(19-49-33)36(4,5)6)14-31(37)45(28)34(48)18-44-27-9-8-23(24-16-39-22(3)40-17-24)11-25(27)35(43-44)21(2)46;1-15-8-9-21(27)28-16(15)10-18(31)17-11-26(13-22-29-19(14-34-22)24(2,3)4)12-20(26)30(17)23(32)33-25(5,6)7;1-12-5-6-18(22)24-13(12)7-15(26)14-8-21(9-16(21)23-14)10-19-25-17(11-27-19)20(2,3)4;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-2/h7-11,16-17,19,28,31H,12-15,18H2,1-6H3;8-9,14,17,20H,10-13H2,1-7H3;5-6,11,14,16,23H,7-10H2,1-4H3;3-7H,8H2,1-2H3,(H,22,23);1-2H3/t28-,31+,37-;17-,20+,26-;14-,16+,21-;;/m000../s1/i;;;;1D.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane has a molecular weight of 2079.09 g/mol, XLogP of 20.16, 23 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;2-(6-bromo-3-methyl-2-pyridinyl)-1-[(1R,3S,5R)-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexan-3-yl]ethanone;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;deuterioethane is sourced from PubChem (CID 159778672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).