1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen

C36H37F6N3O4S — CID 158768388

About 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen

1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen (PubChem CID 158768388) has the molecular formula C36H37F6N3O4S and a molecular weight of 721.76 g/mol. Its IUPAC name is 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen
• PubChem CID: 158768388
• Molecular Formula: C36H37F6N3O4S
• Molecular Weight: 721.76 g/mol
• Exact Mass: 721.24
• IUPAC Name: 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen
• SMILES: CC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C36H33F6N3O4S.2H2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;;/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;2*1H/t22-,29?,30?;;/m1../s1
• InChIKey: IPNXUWJBAGBAEX-JCVJEPENSA-N
• XLogP: 8.24
• TPSA: 98.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen?

The IUPAC name of 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen (CID 158768388) is 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen.

What is the SMILES notation for 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen?

The canonical SMILES for 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen is CC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.[H][H].[H][H].

What is the InChIKey of 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen?

The InChIKey is IPNXUWJBAGBAEX-JCVJEPENSA-N. The full InChI is InChI=1S/C36H33F6N3O4S.2H2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;;/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;2*1H/t22-,29?,30?;;/m1../s1.

What are the key properties of 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen?

1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen has a molecular weight of 721.76 g/mol, XLogP of 8.24, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]phenyl]sulfonyl-4-methylpentan-2-one;molecular hydrogen is sourced from PubChem (CID 158768388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).