1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

C117H103BBrF8N27O14S — CID 159484533

About 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide

1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159484533) has the molecular formula C117H103BBrF8N27O14S and a molecular weight of 2386.05 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 159484533
• Molecular Formula: C117H103BBrF8N27O14S
• Molecular Weight: 2386.05 g/mol
• Exact Mass: 2383.70
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2bc(C)ccc2)c2cc(O)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3sccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12
• InChI: InChI=1S/C32H28F2N6O3S.C29H28BFN4O4.C29H24F4N8O4.C27H23BrFN9O3/c1-17-9-10-44-31(17)23-5-4-6-25(29(23)34)37-32(43)27-12-22(33)15-39(27)28(42)16-40-26-8-7-20(21-13-35-19(3)36-14-21)11-24(26)30(38-40)18(2)41;1-16-5-4-6-20(30-16)7-28(38)26-8-21(31)13-35(26)29(39)15-34-14-24(17(2)36)23-9-22(27(37)10-25(23)34)19-11-32-18(3)33-12-19;1-15-8-24-34-11-18(12-41(24)37-15)17-6-7-21-20(9-17)27(16(2)42)38-40(21)14-26(43)39-13-19(30)10-22(39)28(44)36-23-4-3-5-25(35-23)45-29(31,32)33;1-14(39)26-19-7-16(17-4-6-24-31-15(2)34-38(24)11-17)3-5-20(19)37(35-26)13-25(40)36-12-18(29)8-21(36)27(41)33-23-10-30-9-22(28)32-23/h4-11,13-14,22,27H,12,15-16H2,1-3H3,(H,37,43);4-6,9-12,14,21,26,37H,7-8,13,15H2,1-3H3;3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,35,36,44);3-7,9-11,18,21H,8,12-13H2,1-2H3,(H,32,33,41)/t22-,27+;21-,26+;19-,22+;18-,21+/m1111/s1
• InChIKey: LXKNNRMKJKVIFH-IVJBIHQHSA-N
• XLogP: 16.99
• TPSA: 492.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2386.05
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide (CID 159484533) is 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2bc(C)ccc2)c2cc(O)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3sccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(-c3ccc4nc(C)nn4c3)cc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is LXKNNRMKJKVIFH-IVJBIHQHSA-N. The full InChI is InChI=1S/C32H28F2N6O3S.C29H28BFN4O4.C29H24F4N8O4.C27H23BrFN9O3/c1-17-9-10-44-31(17)23-5-4-6-25(29(23)34)37-32(43)27-12-22(33)15-39(27)28(42)16-40-26-8-7-20(21-13-35-19(3)36-14-21)11-24(26)30(38-40)18(2)41;1-16-5-4-6-20(30-16)7-28(38)26-8-21(31)13-35(26)29(39)15-34-14-24(17(2)36)23-9-22(27(37)10-25(23)34)19-11-32-18(3)33-12-19;1-15-8-24-34-11-18(12-41(24)37-15)17-6-7-21-20(9-17)27(16(2)42)38-40(21)14-26(43)39-13-19(30)10-22(39)28(44)36-23-4-3-5-25(35-23)45-29(31,32)33;1-14(39)26-19-7-16(17-4-6-24-31-15(2)34-38(24)11-17)3-5-20(19)37(35-26)13-25(40)36-12-18(29)8-21(36)27(41)33-23-10-30-9-22(28)32-23/h4-11,13-14,22,27H,12,15-16H2,1-3H3,(H,37,43);4-6,9-12,14,21,26,37H,7-8,13,15H2,1-3H3;3-9,11-12,19,22H,10,13-14H2,1-2H3,(H,35,36,44);3-7,9-11,18,21H,8,12-13H2,1-2H3,(H,32,33,41)/t22-,27+;21-,26+;19-,22+;18-,21+/m1111/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide?

1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 2386.05 g/mol, XLogP of 16.99, 27 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-methylborinin-2-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(3-methylthiophen-2-yl)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159484533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).