(4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C101H103BBr4F18N8O13 — CID 157338608

About (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

(4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 157338608) has the molecular formula C101H103BBr4F18N8O13 and a molecular weight of 2309.37 g/mol. Its IUPAC name is (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 157338608
• Molecular Formula: C101H103BBr4F18N8O13
• Molecular Weight: 2309.37 g/mol
• Exact Mass: 2304.42
• IUPAC Name: (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• SMILES: C#CC(C)(C)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br.CC(C)(O)C#Cc1cnc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)c(Br)c1.CC(C)(O)C#Cc1cnc([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c(Br)c1.CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C29H24BrF8N3O2.C24H26BrF2NO3.C19H19Br2F2NO2.C14H18BNO3.C10H8F6N2O2.C5H8O/c1-27(2,43)4-3-15-10-21(30)23(39-13-15)17(7-16-8-18(31)12-19(32)9-16)11-20(42)14-41-25-22(24(40-41)26(33)34)28(35,36)5-6-29(25,37)38;1-23(2,3)31-21(29)12-17(8-16-9-18(26)13-19(27)10-16)22-20(25)11-15(14-28-22)6-7-24(4,5)30;1-19(2,3)26-17(25)7-12(18-16(21)8-13(20)10-24-18)4-11-5-14(22)9-15(23)6-11;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;1-4-5(2,3)6/h8-10,12-13,17,26,43H,5-7,11,14H2,1-2H3;9-11,13-14,17,30H,8,12H2,1-5H3;5-6,8-10,12H,4,7H2,1-3H3;5-7H,8H2,1-4H3,(H,16,17);8H,1-3H2,(H,19,20);1,6H,2-3H3/t2*17-;12-;;;/m111.../s1
• InChIKey: BGDCMQSZVAVWIS-XOZARTDMSA-N
• XLogP: 23.09
• TPSA: 289.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.37
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (CID 157338608) is (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is C#CC(C)(C)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br.CC(C)(O)C#Cc1cnc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)c(Br)c1.CC(C)(O)C#Cc1cnc([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c(Br)c1.CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is BGDCMQSZVAVWIS-XOZARTDMSA-N. The full InChI is InChI=1S/C29H24BrF8N3O2.C24H26BrF2NO3.C19H19Br2F2NO2.C14H18BNO3.C10H8F6N2O2.C5H8O/c1-27(2,43)4-3-15-10-21(30)23(39-13-15)17(7-16-8-18(31)12-19(32)9-16)11-20(42)14-41-25-22(24(40-41)26(33)34)28(35,36)5-6-29(25,37)38;1-23(2,3)31-21(29)12-17(8-16-9-18(26)13-19(27)10-16)22-20(25)11-15(14-28-22)6-7-24(4,5)30;1-19(2,3)26-17(25)7-12(18-16(21)8-13(20)10-24-18)4-11-5-14(22)9-15(23)6-11;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;1-4-5(2,3)6/h8-10,12-13,17,26,43H,5-7,11,14H2,1-2H3;9-11,13-14,17,30H,8,12H2,1-5H3;5-6,8-10,12H,4,7H2,1-3H3;5-7H,8H2,1-4H3,(H,16,17);8H,1-3H2,(H,19,20);1,6H,2-3H3/t2*17-;12-;;;/m111.../s1.

What are the key properties of (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

(4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 2309.37 g/mol, XLogP of 23.09, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;tert-butyl (3R)-3-[3-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,5-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157338608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).