2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde

C139H168BBr4F8IN24O19Sn — CID 159644501

About 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde

2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde (PubChem CID 159644501) has the molecular formula C139H168BBr4F8IN24O19Sn and a molecular weight of 3207.05 g/mol. Its IUPAC name is 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159644501
• Molecular Formula: C139H168BBr4F8IN24O19Sn
• Molecular Weight: 3207.05 g/mol
• Exact Mass: 3202.77
• IUPAC Name: 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde
• SMILES: C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(Br)cc12.CC(F)c1cc(Br)cc2c(I)nn(CC(=O)OC(C)(C)C)c12.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1.Cc1ncc(B(O)O)cn1.O=CC(F)(F)F
• InChI: InChI=1S/C31H31BrFN7O3.C22H25FN4O3.C18H17FN4O3.C17H20BrFN2O3.C15H17BrFIN2O2.C13H16BrN3O.C5H7BN2O2.C4H7O.3C4H9.C2HF3O.Sn/c1-15-6-7-25(32)36-29(15)37-30(43)23-10-31(5)11-24(31)40(23)26(42)14-39-28-21(16(2)33)8-19(20-12-34-18(4)35-13-20)9-22(28)27(38-39)17(3)41;1-12(23)17-7-15(16-9-24-14(3)25-10-16)8-18-20(13(2)28)26-27(21(17)18)11-19(29)30-22(4,5)6;1-9(19)14-4-12(13-6-20-11(3)21-7-13)5-15-17(10(2)24)22-23(18(14)15)8-16(25)26;1-9(19)12-6-11(18)7-13-15(10(2)22)20-21(16(12)13)8-14(23)24-17(3,4)5;1-8(17)10-5-9(16)6-11-13(10)20(19-14(11)18)7-12(21)22-15(2,3)4;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-4-7-2-5(3-8-4)6(9)10;1-3-5-4-2;3*1-3-4-2;3-2(4,5)1-6;/h6-9,12-13,16,23-24H,10-11,14H2,1-5H3,(H,36,37,43);7-10,12H,11H2,1-6H3;4-7,9H,8H2,1-3H3,(H,25,26);6-7,9H,8H2,1-5H3;5-6,8H,7H2,1-4H3;3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);2-3,9-10H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;1H;/t16?,23-,24?,31-;;;;;8-,9?,13-;;;;;;;/m0....0......./s1
• InChIKey: MQTZODGSEMLESX-YAULICHLSA-N
• XLogP: 29.53
• TPSA: 559.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3207.05
LogP ≤ 5	29.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde (CID 159644501) is 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1nn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(Br)cc12.CC(F)c1cc(Br)cc2c(I)nn(CC(=O)OC(C)(C)C)c12.Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1.Cc1ncc(B(O)O)cn1.O=CC(F)(F)F.

What is the InChIKey of 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MQTZODGSEMLESX-YAULICHLSA-N. The full InChI is InChI=1S/C31H31BrFN7O3.C22H25FN4O3.C18H17FN4O3.C17H20BrFN2O3.C15H17BrFIN2O2.C13H16BrN3O.C5H7BN2O2.C4H7O.3C4H9.C2HF3O.Sn/c1-15-6-7-25(32)36-29(15)37-30(43)23-10-31(5)11-24(31)40(23)26(42)14-39-28-21(16(2)33)8-19(20-12-34-18(4)35-13-20)9-22(28)27(38-39)17(3)41;1-12(23)17-7-15(16-9-24-14(3)25-10-16)8-18-20(13(2)28)26-27(21(17)18)11-19(29)30-22(4,5)6;1-9(19)14-4-12(13-6-20-11(3)21-7-13)5-15-17(10(2)24)22-23(18(14)15)8-16(25)26;1-9(19)12-6-11(18)7-13-15(10(2)22)20-21(16(12)13)8-14(23)24-17(3,4)5;1-8(17)10-5-9(16)6-11-13(10)20(19-14(11)18)7-12(21)22-15(2,3)4;1-7-3-4-10(14)16-11(7)17-12(18)8-5-13(2)6-9(13)15-8;1-4-7-2-5(3-8-4)6(9)10;1-3-5-4-2;3*1-3-4-2;3-2(4,5)1-6;/h6-9,12-13,16,23-24H,10-11,14H2,1-5H3,(H,36,37,43);7-10,12H,11H2,1-6H3;4-7,9H,8H2,1-3H3,(H,25,26);6-7,9H,8H2,1-5H3;5-6,8H,7H2,1-4H3;3-4,8-9,15H,5-6H2,1-2H3,(H,16,17,18);2-3,9-10H,1H3;1,4H2,2H3;3*1,3-4H2,2H3;1H;/t16?,23-,24?,31-;;;;;8-,9?,13-;;;;;;;/m0....0......./s1.

What are the key properties of 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde?

2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde has a molecular weight of 3207.05 g/mol, XLogP of 29.53, 39 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;(3S,5R)-2-[2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate;tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl 2-[5-bromo-7-(1-fluoroethyl)-3-iodoindazol-1-yl]acetate;(2-methylpyrimidin-5-yl)boronic acid;tributyl(1-ethoxyethenyl)stannane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159644501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).