(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C114H104Br2ClF5N24O12 — CID 159733000

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159733000) has the molecular formula C114H104Br2ClF5N24O12 and a molecular weight of 2292.49 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 159733000
• Molecular Formula: C114H104Br2ClF5N24O12
• Molecular Weight: 2292.49 g/mol
• Exact Mass: 2288.62
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C(/C)c2cccc(C)c2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C33H33FN6O3.C27H23BrF2N6O3.C27H24BrFN6O3.C27H24ClFN6O3/c1-18-6-5-7-22(10-18)19(2)27(34)16-37-33(43)30-13-24-12-29(24)40(30)31(42)17-39-28-9-8-23(25-14-35-21(4)36-15-25)11-26(28)32(38-39)20(3)41;1-14(37)26-20-7-16(17-10-31-15(2)32-11-17)3-6-23(20)36(34-26)13-25(38)35-12-18(29)8-24(35)27(39)33-19-4-5-22(30)21(28)9-19;2*1-15(36)26-22-8-17(18-11-30-16(2)31-12-18)6-7-23(22)35(33-26)14-25(37)34-13-20(29)10-24(34)27(38)32-21-5-3-4-19(28)9-21/h5-11,14-15,24,29-30H,12-13,16-17H2,1-4H3,(H,37,43);3-7,9-11,18,24H,8,12-13H2,1-2H3,(H,33,39);2*3-9,11-12,20,24H,10,13-14H2,1-2H3,(H,32,38)/b27-19+;;;/t24-,29-,30+;18-,24+;2*20-,24+/m1111/s1
• InChIKey: NBLYXPKOIJORCS-GUSABSAFSA-N
• XLogP: 17.88
• TPSA: 440.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.49
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159733000) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C(/C)c2cccc(C)c2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is NBLYXPKOIJORCS-GUSABSAFSA-N. The full InChI is InChI=1S/C33H33FN6O3.C27H23BrF2N6O3.C27H24BrFN6O3.C27H24ClFN6O3/c1-18-6-5-7-22(10-18)19(2)27(34)16-37-33(43)30-13-24-12-29(24)40(30)31(42)17-39-28-9-8-23(25-14-35-21(4)36-15-25)11-26(28)32(38-39)20(3)41;1-14(37)26-20-7-16(17-10-31-15(2)32-11-17)3-6-23(20)36(34-26)13-25(38)35-12-18(29)8-24(35)27(39)33-19-4-5-22(30)21(28)9-19;2*1-15(36)26-22-8-17(18-11-30-16(2)31-12-18)6-7-23(22)35(33-26)14-25(37)34-13-20(29)10-24(34)27(38)32-21-5-3-4-19(28)9-21/h5-11,14-15,24,29-30H,12-13,16-17H2,1-4H3,(H,37,43);3-7,9-11,18,24H,8,12-13H2,1-2H3,(H,33,39);2*3-9,11-12,20,24H,10,13-14H2,1-2H3,(H,32,38)/b27-19+;;;/t24-,29-,30+;18-,24+;2*20-,24+/m1111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 2292.49 g/mol, XLogP of 17.88, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-(3-methylphenyl)but-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159733000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).