4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide

C34H32F6N4O3S — CID 158448294

About 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide

4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide (PubChem CID 158448294) has the molecular formula C34H32F6N4O3S and a molecular weight of 690.71 g/mol. Its IUPAC name is 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 158448294
• Molecular Formula: C34H32F6N4O3S
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.21
• IUPAC Name: 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C34H32F6N4O3S/c1-3-43(4-2)48(46,47)25-9-7-20(8-10-25)26-6-5-11-41-30(26)21(12-19-13-22(35)16-23(36)14-19)15-24(45)18-44-32-29(31(42-44)33(37)38)27-17-28(27)34(32,39)40/h5-11,13-14,16,21,27-28,33H,3-4,12,15,17-18H2,1-2H3/t21-,27?,28?/m1/s1
• InChIKey: SZXMILZRVOINOX-YMDIGOJVSA-N
• XLogP: 7.39
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide (CID 158448294) is 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide?

The InChIKey is SZXMILZRVOINOX-YMDIGOJVSA-N. The full InChI is InChI=1S/C34H32F6N4O3S/c1-3-43(4-2)48(46,47)25-9-7-20(8-10-25)26-6-5-11-41-30(26)21(12-19-13-22(35)16-23(36)14-19)15-24(45)18-44-32-29(31(42-44)33(37)38)27-17-28(27)34(32,39)40/h5-11,13-14,16,21,27-28,33H,3-4,12,15,17-18H2,1-2H3/t21-,27?,28?/m1/s1.

What are the key properties of 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide?

4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 690.71 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 158448294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).