(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

C80H70BBrF14N8O6 — CID 158320769

About (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (PubChem CID 158320769) has the molecular formula C80H70BBrF14N8O6 and a molecular weight of 1596.18 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
• PubChem CID: 158320769
• Molecular Formula: C80H70BBrF14N8O6
• Molecular Weight: 1596.18 g/mol
• Exact Mass: 1594.45
• IUPAC Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
• SMILES: CC(C)(O)C#Cc1ccc(-c2cnc3c(c2)C=CC3)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C
• InChI: InChI=1S/C37H29F7N4O2.C29H23BrF7N3O2.C14H18BNO2/c1-35(2,50)9-8-25-6-7-27(22-13-20-4-3-5-30(20)45-17-22)32(46-25)21(10-19-11-23(38)15-24(39)12-19)14-26(49)18-48-34-31(33(47-48)37(42,43)44)28-16-29(28)36(34,40)41;1-27(2,42)6-5-18-3-4-22(30)24(38-18)15(7-14-8-16(31)11-17(32)9-14)10-19(41)13-40-26-23(25(39-40)29(35,36)37)20-12-21(20)28(26,33)34;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h3-4,6-7,11-13,15,17,21,28-29,50H,5,10,14,16,18H2,1-2H3;3-4,8-9,11,15,20-21,42H,7,10,12-13H2,1-2H3;5-6,8-9H,7H2,1-4H3/t21-,28+,29-;15-,20+,21-;/m11./s1
• InChIKey: GOUYFAVWADCHBI-FICFEXSHSA-N
• XLogP: 16.13
• TPSA: 180.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.18
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?

The IUPAC name of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (CID 158320769) is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine.

What is the SMILES notation for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?

The canonical SMILES for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is CC(C)(O)C#Cc1ccc(-c2cnc3c(c2)C=CC3)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C.

What is the InChIKey of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?

The InChIKey is GOUYFAVWADCHBI-FICFEXSHSA-N. The full InChI is InChI=1S/C37H29F7N4O2.C29H23BrF7N3O2.C14H18BNO2/c1-35(2,50)9-8-25-6-7-27(22-13-20-4-3-5-30(20)45-17-22)32(46-25)21(10-19-11-23(38)15-24(39)12-19)14-26(49)18-48-34-31(33(47-48)37(42,43)44)28-16-29(28)36(34,40)41;1-27(2,42)6-5-18-3-4-22(30)24(38-18)15(7-14-8-16(31)11-17(32)9-14)10-19(41)13-40-26-23(25(39-40)29(35,36)37)20-12-21(20)28(26,33)34;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h3-4,6-7,11-13,15,17,21,28-29,50H,5,10,14,16,18H2,1-2H3;3-4,8-9,11,15,20-21,42H,7,10,12-13H2,1-2H3;5-6,8-9H,7H2,1-4H3/t21-,28+,29-;15-,20+,21-;/m11./s1.

What are the key properties of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine has a molecular weight of 1596.18 g/mol, XLogP of 16.13, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 158320769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).