tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid

C106H90BBrF12N16O7 — CID 161142880

About tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid

tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid (PubChem CID 161142880) has the molecular formula C106H90BBrF12N16O7 and a molecular weight of 2018.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid
• PubChem CID: 161142880
• Molecular Formula: C106H90BBrF12N16O7
• Molecular Weight: 2018.68 g/mol
• Exact Mass: 2016.63
• IUPAC Name: tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1Br.N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.OB(O)c1cccc2cnccc12
• InChI: InChI=1S/C31H22F6N6O.C27H25F2N3O2.C21H16F2N4.C18H19BrF2N2O2.C9H8BNO2/c32-17-6-15(7-18(33)9-17)8-24(27-22(12-39-14-40-27)20-3-1-2-16-11-38-5-4-19(16)20)41-25(44)13-43-29-26(28(42-43)30(34)35)21-10-23(21)31(29,36)37;1-27(2,3)34-25(33)12-19(9-17-10-20(28)13-21(29)11-17)26-24(15-31-16-32-26)23-6-4-5-18-14-30-8-7-22(18)23;22-15-6-13(7-16(23)9-15)8-20(24)21-19(11-26-12-27-21)18-3-1-2-14-10-25-5-4-17(14)18;1-18(2,3)25-16(24)7-12(17-15(19)9-22-10-23-17)4-11-5-13(20)8-14(21)6-11;12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-7,9,11-12,14,21,23-24,30H,8,10,13H2,(H,41,44);4-8,10-11,13-16,19H,9,12H2,1-3H3;1-7,9-12,20H,8,24H2;5-6,8-10,12H,4,7H2,1-3H3;1-6,12-13H/t21?,23?,24-;19-;20-;12-;/m0101./s1
• InChIKey: UNRFYLZGVWWBNZ-SJAPSSQHSA-N
• XLogP: 21.14
• TPSA: 320.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.68
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid?

The IUPAC name of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid (CID 161142880) is tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid.

What is the SMILES notation for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid?

The canonical SMILES for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1Br.N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2cnccc12.OB(O)c1cccc2cnccc12.

What is the InChIKey of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid?

The InChIKey is UNRFYLZGVWWBNZ-SJAPSSQHSA-N. The full InChI is InChI=1S/C31H22F6N6O.C27H25F2N3O2.C21H16F2N4.C18H19BrF2N2O2.C9H8BNO2/c32-17-6-15(7-18(33)9-17)8-24(27-22(12-39-14-40-27)20-3-1-2-16-11-38-5-4-19(16)20)41-25(44)13-43-29-26(28(42-43)30(34)35)21-10-23(21)31(29,36)37;1-27(2,3)34-25(33)12-19(9-17-10-20(28)13-21(29)11-17)26-24(15-31-16-32-26)23-6-4-5-18-14-30-8-7-22(18)23;22-15-6-13(7-16(23)9-15)8-20(24)21-19(11-26-12-27-21)18-3-1-2-14-10-25-5-4-17(14)18;1-18(2,3)25-16(24)7-12(17-15(19)9-22-10-23-17)4-11-5-13(20)8-14(21)6-11;12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-7,9,11-12,14,21,23-24,30H,8,10,13H2,(H,41,44);4-8,10-11,13-16,19H,9,12H2,1-3H3;1-7,9-12,20H,8,24H2;5-6,8-10,12H,4,7H2,1-3H3;1-6,12-13H/t21?,23?,24-;19-;20-;12-;/m0101./s1.

What are the key properties of tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid?

tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid has a molecular weight of 2018.68 g/mol, XLogP of 21.14, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-(5-isoquinolin-5-ylpyrimidin-4-yl)butanoate;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethyl]acetamide;(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-5-ylpyrimidin-4-yl)ethanamine;isoquinolin-5-ylboronic acid is sourced from PubChem (CID 161142880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).