(4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C83H86BBrF12N12O10S2 — CID 159912852

About (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159912852) has the molecular formula C83H86BBrF12N12O10S2 and a molecular weight of 1794.50 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 159912852
• Molecular Formula: C83H86BBrF12N12O10S2
• Molecular Weight: 1794.50 g/mol
• Exact Mass: 1792.51
• IUPAC Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC1(O)CN(c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)C1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@]3(C)C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21
• InChI: InChI=1S/C39H38F6N6O4S.C28H25BrF6N4O2.C16H23BN2O4S/c1-37(53)18-50(19-37)30-9-8-25(26-6-5-7-27-29(17-56(4,54)55)47-49(3)34(26)27)32(46-30)21(10-20-11-22(40)14-23(41)12-20)13-24(52)16-51-35-31(33(48-51)36(42)43)28-15-38(28,2)39(35,44)45;1-27(41)11-38(12-27)21-3-2-20(29)23(36-21)14(4-13-5-15(30)8-16(31)6-13)7-17(40)10-39-25-22(24(37-39)26(32)33)18-9-19(18)28(25,34)35;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12/h5-9,11-12,14,21,28,36,53H,10,13,15-19H2,1-4H3;2-3,5-6,8,14,18-19,26,41H,4,7,9-12H2,1H3;7-9H,10H2,1-6H3/t21-,28-,38-;14-,18+,19-;/m11./s1
• InChIKey: NXKAEECQNNMXIY-WBPXWCRCSA-N
• XLogP: 14.19
• TPSA: 264.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.50
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	2
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 (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159912852) is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(O)CN(c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)C1.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@]3(C)C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.

What is the InChIKey of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is NXKAEECQNNMXIY-WBPXWCRCSA-N. The full InChI is InChI=1S/C39H38F6N6O4S.C28H25BrF6N4O2.C16H23BN2O4S/c1-37(53)18-50(19-37)30-9-8-25(26-6-5-7-27-29(17-56(4,54)55)47-49(3)34(26)27)32(46-30)21(10-20-11-22(40)14-23(41)12-20)13-24(52)16-51-35-31(33(48-51)36(42)43)28-15-38(28,2)39(35,44)45;1-27(41)11-38(12-27)21-3-2-20(29)23(36-21)14(4-13-5-15(30)8-16(31)6-13)7-17(40)10-39-25-22(24(37-39)26(32)33)18-9-19(18)28(25,34)35;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12/h5-9,11-12,14,21,28,36,53H,10,13,15-19H2,1-4H3;2-3,5-6,8,14,18-19,26,41H,4,7,9-12H2,1H3;7-9H,10H2,1-6H3/t21-,28-,38-;14-,18+,19-;/m11./s1.

What are the key properties of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1794.50 g/mol, XLogP of 14.19, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylazetidin-1-yl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159912852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).