6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one

C42H32F7N5O2 — CID 160592196

About 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one

6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 160592196) has the molecular formula C42H32F7N5O2 and a molecular weight of 771.74 g/mol. Its IUPAC name is 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one
• PubChem CID: 160592196
• Molecular Formula: C42H32F7N5O2
• Molecular Weight: 771.74 g/mol
• Exact Mass: 771.24
• IUPAC Name: 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one
• SMILES: CN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cc1
• InChI: InChI=1S/C42H32F7N5O2/c1-53(2)30-10-4-22(5-11-30)3-8-29-9-12-32(24-6-7-25-20-50-40(56)33(25)17-24)37(51-29)26(13-23-14-27(43)18-28(44)15-23)16-31(55)21-54-39-36(38(52-54)42(47,48)49)34-19-35(34)41(39,45)46/h4-7,9-12,14-15,17-18,26,34-35H,13,16,19-21H2,1-2H3,(H,50,56)/t26-,34+,35-/m1/s1
• InChIKey: RDEFXNLSFZFYSC-PTWIYLDJSA-N
• XLogP: 8.15
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.74
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one (CID 160592196) is 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one is CN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cc1.

What is the InChIKey of 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?

The InChIKey is RDEFXNLSFZFYSC-PTWIYLDJSA-N. The full InChI is InChI=1S/C42H32F7N5O2/c1-53(2)30-10-4-22(5-11-30)3-8-29-9-12-32(24-6-7-25-20-50-40(56)33(25)17-24)37(51-29)26(13-23-14-27(43)18-28(44)15-23)16-31(55)21-54-39-36(38(52-54)42(47,48)49)34-19-35(34)41(39,45)46/h4-7,9-12,14-15,17-18,26,34-35H,13,16,19-21H2,1-2H3,(H,50,56)/t26-,34+,35-/m1/s1.

What are the key properties of 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one?

6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 771.74 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 160592196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).