2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol

C109H137Br4ClF6N16O20S3 — CID 157433459

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 157433459) has the molecular formula C109H137Br4ClF6N16O20S3 and a molecular weight of 2556.64 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 157433459
• Molecular Formula: C109H137Br4ClF6N16O20S3
• Molecular Weight: 2556.64 g/mol
• Exact Mass: 2550.57
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: C=CCCS(=O)(=O)Cl.C=CCCS(=O)(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCCS(=O)(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N[C@@H]1C2.C=Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.C=Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CNC)C[C@H]2N1C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H34BrN3O5S.C21H28BrN3O3.C20H26BrN3O3S.C20H26BrN3O3.C16H14N4O3.C4H7ClO2S.C3H2F6O/c1-7-9-12-35(32,33)28(6)16-25-14-19(29(21(25)15-25)23(31)34-24(3,4)5)20(30)13-18-17(8-2)10-11-22(26)27-18;1-6-13-7-8-18(22)24-14(13)9-16(26)15-10-21(12-23-5)11-17(21)25(15)19(27)28-20(2,3)4;1-4-6-9-28(26,27)24(3)13-20-11-16(22-18(20)12-20)17(25)10-15-14(5-2)7-8-19(21)23-15;1-5-12-6-7-17(21)23-13(12)8-15(25)14-9-20(11-22)10-16(20)24(14)18(26)27-19(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;1-2-3-4-8(5,6)7;4-2(5,6)1(10)3(7,8)9/h7-8,10-11,19,21H,1-2,9,12-16H2,3-6H3;6-8,15,17,23H,1,9-12H2,2-5H3;4-5,7-8,16,18,22H,1-2,6,9-13H2,3H3;5-7,14,16H,1,8-11,22H2,2-4H3;3-7H,8H2,1-2H3,(H,22,23);2H,1,3-4H2;1,10H/t19-,21+,25-;15-,17+,21-;16-,18+,20-;14-,16+,20-;;;/m0000.../s1
• InChIKey: BQUYNVMPTGAQPS-QTHQBJCBSA-N
• XLogP: 18.37
• TPSA: 485.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2556.64
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol (CID 157433459) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is C=CCCS(=O)(=O)Cl.C=CCCS(=O)(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)OC(C)(C)C)[C@@H]1C2.C=CCCS(=O)(=O)N(C)C[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N[C@@H]1C2.C=Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CN)C[C@H]2N1C(=O)OC(C)(C)C.C=Cc1ccc(Br)nc1CC(=O)[C@@H]1C[C@@]2(CNC)C[C@H]2N1C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is BQUYNVMPTGAQPS-QTHQBJCBSA-N. The full InChI is InChI=1S/C25H34BrN3O5S.C21H28BrN3O3.C20H26BrN3O3S.C20H26BrN3O3.C16H14N4O3.C4H7ClO2S.C3H2F6O/c1-7-9-12-35(32,33)28(6)16-25-14-19(29(21(25)15-25)23(31)34-24(3,4)5)20(30)13-18-17(8-2)10-11-22(26)27-18;1-6-13-7-8-18(22)24-14(13)9-16(26)15-10-21(12-23-5)11-17(21)25(15)19(27)28-20(2,3)4;1-4-6-9-28(26,27)24(3)13-20-11-16(22-18(20)12-20)17(25)10-15-14(5-2)7-8-19(21)23-15;1-5-12-6-7-17(21)23-13(12)8-15(25)14-9-20(11-22)10-16(20)24(14)18(26)27-19(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;1-2-3-4-8(5,6)7;4-2(5,6)1(10)3(7,8)9/h7-8,10-11,19,21H,1-2,9,12-16H2,3-6H3;6-8,15,17,23H,1,9-12H2,2-5H3;4-5,7-8,16,18,22H,1-2,6,9-13H2,3H3;5-7,14,16H,1,8-11,22H2,2-4H3;3-7H,8H2,1-2H3,(H,22,23);2H,1,3-4H2;1,10H/t19-,21+,25-;15-,17+,21-;16-,18+,20-;14-,16+,20-;;;/m0000.../s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 2556.64 g/mol, XLogP of 18.37, 38 rotatable bonds, 5 hydrogen bond donors, and 30 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;N-[[(1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-N-methylbut-3-ene-1-sulfonamide;but-3-ene-1-sulfonyl chloride;tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-[[but-3-enylsulfonyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;tert-butyl (1R,3S,5R)-3-[2-(6-bromo-3-ethenyl-2-pyridinyl)acetyl]-5-(methylaminomethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 157433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).