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

C82H76BBrF12N8O6 — CID 159722207

About (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (PubChem CID 159722207) has the molecular formula C82H76BBrF12N8O6 and a molecular weight of 1588.25 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine
• PubChem CID: 159722207
• Molecular Formula: C82H76BBrF12N8O6
• Molecular Weight: 1588.25 g/mol
• Exact Mass: 1586.50
• IUPAC Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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)c3c2C(F)(F)[C@]2(C)C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@]2(C)C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2cnc3c(c2)C=CC3)OC1(C)C
• InChI: InChI=1S/C38H32F6N4O2.C30H26BrF6N3O2.C14H18BNO2/c1-36(2,50)10-9-26-7-8-28(23-14-21-5-4-6-30(21)45-18-23)32(46-26)22(11-20-12-24(39)16-25(40)13-20)15-27(49)19-48-34-31(33(47-48)35(41)42)29-17-37(29,3)38(34,43)44;1-28(2,42)7-6-19-4-5-22(31)24(38-19)16(8-15-9-17(32)12-18(33)10-15)11-20(41)14-40-26-23(25(39-40)27(34)35)21-13-29(21,3)30(26,36)37;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h4-5,7-8,12-14,16,18,22,29,35,50H,6,11,15,17,19H2,1-3H3;4-5,9-10,12,16,21,27,42H,8,11,13-14H2,1-3H3;5-6,8-9H,7H2,1-4H3/t22-,29-,37-;16-,21-,29-;/m11./s1
• InChIKey: NAEJNQQHLPABCP-GIDMVARWSA-N
• XLogP: 16.75
• TPSA: 180.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.25
LogP ≤ 5	16.75
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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine (CID 159722207) is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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)c3c2C(F)(F)[C@]2(C)C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@]2(C)C[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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine?

The InChIKey is NAEJNQQHLPABCP-GIDMVARWSA-N. The full InChI is InChI=1S/C38H32F6N4O2.C30H26BrF6N3O2.C14H18BNO2/c1-36(2,50)10-9-26-7-8-28(23-14-21-5-4-6-30(21)45-18-23)32(46-26)22(11-20-12-24(39)16-25(40)13-20)15-27(49)19-48-34-31(33(47-48)35(41)42)29-17-37(29,3)38(34,43)44;1-28(2,42)7-6-19-4-5-22(31)24(38-19)16(8-15-9-17(32)12-18(33)10-15)11-20(41)14-40-26-23(25(39-40)27(34)35)21-13-29(21,3)30(26,36)37;1-13(2)14(3,4)18-15(17-13)11-8-10-6-5-7-12(10)16-9-11/h4-5,7-8,12-14,16,18,22,29,35,50H,6,11,15,17,19H2,1-3H3;4-5,9-10,12,16,21,27,42H,8,11,13-14H2,1-3H3;5-6,8-9H,7H2,1-4H3/t22-,29-,37-;16-,21-,29-;/m11./s1.

What are the key properties of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine has a molecular weight of 1588.25 g/mol, XLogP of 16.75, 18 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]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2R,4R)-9-(difluoromethyl)-5,5-difluoro-4-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 159722207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).