7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C133H125B2Br2F20N13O15 — CID 161038787

About 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161038787) has the molecular formula C133H125B2Br2F20N13O15 and a molecular weight of 2706.93 g/mol. Its IUPAC name is 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161038787
• Molecular Formula: C133H125B2Br2F20N13O15
• Molecular Weight: 2706.93 g/mol
• Exact Mass: 2703.77
• IUPAC Name: 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=c1ccc2ccc(Br)cc2[nH]1
• InChI: InChI=1S/C33H24F8N4O2.C28H26F2N2O3.C22H17F2N3O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C9H6BrNO/c34-21-11-17(12-22(35)15-21)10-20(28-24(2-1-9-42-28)19-4-3-18-5-6-26(47)43-25(18)14-19)13-23(46)16-45-30-27(29(44-45)31(36)37)32(38,39)7-8-33(30,40)41;1-28(2,3)35-26(34)15-20(11-17-12-21(29)16-22(30)13-17)27-23(5-4-10-31-27)19-7-6-18-8-9-25(33)32-24(18)14-19;23-16-8-13(9-17(24)12-16)10-19(25)22-18(2-1-7-26-22)15-4-3-14-5-6-21(28)27-20(14)11-15;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-6,9,11-12,14-15,20,31H,7-8,10,13,16H2,(H,43,47);4-10,12-14,16,20H,11,15H2,1-3H3,(H,32,33);1-9,11-12,19H,10,25H2,(H,27,28);4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-5H,(H,11,12)/t2*20-;19-;13-;;;/m1101.../s1
• InChIKey: UAPKHLQGHPKZKP-HMEOHGLPSA-N
• XLogP: 30.61
• TPSA: 388.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2706.93
LogP ≤ 5	30.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161038787) is 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2ccc(=O)[nH]c2c1)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=c1ccc2ccc(Br)cc2[nH]1.

What is the InChIKey of 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UAPKHLQGHPKZKP-HMEOHGLPSA-N. The full InChI is InChI=1S/C33H24F8N4O2.C28H26F2N2O3.C22H17F2N3O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C9H6BrNO/c34-21-11-17(12-22(35)15-21)10-20(28-24(2-1-9-42-28)19-4-3-18-5-6-26(47)43-25(18)14-19)13-23(46)16-45-30-27(29(44-45)31(36)37)32(38,39)7-8-33(30,40)41;1-28(2,3)35-26(34)15-20(11-17-12-21(29)16-22(30)13-17)27-23(5-4-10-31-27)19-7-6-18-8-9-25(33)32-24(18)14-19;23-16-8-13(9-17(24)12-16)10-19(25)22-18(2-1-7-26-22)15-4-3-14-5-6-21(28)27-20(14)11-15;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-6,9,11-12,14-15,20,31H,7-8,10,13,16H2,(H,43,47);4-10,12-14,16,20H,11,15H2,1-3H3,(H,32,33);1-9,11-12,19H,10,25H2,(H,27,28);4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-5H,(H,11,12)/t2*20-;19-;13-;;;/m1101.../s1.

What are the key properties of 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2706.93 g/mol, XLogP of 30.61, 28 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1H-quinolin-2-one;7-bromo-1H-quinolin-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1H-quinolin-7-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;7-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-1H-quinolin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161038787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).