(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

C39H38F6N6O4S — CID 159912854

About (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

(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 (PubChem CID 159912854) has the molecular formula C39H38F6N6O4S and a molecular weight of 800.83 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159912854
• Molecular Formula: C39H38F6N6O4S
• Molecular Weight: 800.83 g/mol
• Exact Mass: 800.26
• IUPAC Name: (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
• SMILES: 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
• InChI: InChI=1S/C39H38F6N6O4S/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/h5-9,11-12,14,21,28,36,53H,10,13,15-19H2,1-4H3/t21-,28-,38-/m1/s1
• InChIKey: GOIBATXTEQHULL-GZWGAXRISA-N
• XLogP: 6.75
• TPSA: 123.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 159912854) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is 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.

What is the InChIKey of (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?

The InChIKey is GOIBATXTEQHULL-GZWGAXRISA-N. The full InChI is InChI=1S/C39H38F6N6O4S/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/h5-9,11-12,14,21,28,36,53H,10,13,15-19H2,1-4H3/t21-,28-,38-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 800.83 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159912854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).