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

C42H33F7N6O2 — CID 134186240

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

2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 134186240) has the molecular formula C42H33F7N6O2 and a molecular weight of 786.75 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 134186240
• Molecular Formula: C42H33F7N6O2
• Molecular Weight: 786.75 g/mol
• Exact Mass: 786.26
• IUPAC Name: 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide
• SMILES: C[C@@H]1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#Cc5ccc(N(C)C)cc5)ccc4-c4ccc5c(c4)C(=O)NC5)c3C(F)(F)[C@H]12
• InChI: InChI=1S/C42H33F7N6O2/c1-21-34-35-38(42(47,48)49)53-55(39(35)41(45,46)36(21)34)20-33(56)52-32(16-23-14-26(43)18-27(44)15-23)37-30(24-7-8-25-19-50-40(57)31(25)17-24)13-10-28(51-37)9-4-22-5-11-29(12-6-22)54(2)3/h5-8,10-15,17-18,21,32,34,36H,16,19-20H2,1-3H3,(H,50,57)(H,52,56)/t21-,32+,34-,36-/m1/s1
• InChIKey: DKSSOHULRMNGDU-GDUODSLRSA-N
• XLogP: 7.51
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.75
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 134186240) is 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide.

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

The canonical SMILES for 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is C[C@@H]1[C@@H]2c3c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)c4nc(C#Cc5ccc(N(C)C)cc5)ccc4-c4ccc5c(c4)C(=O)NC5)c3C(F)(F)[C@H]12.

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

The InChIKey is DKSSOHULRMNGDU-GDUODSLRSA-N. The full InChI is InChI=1S/C42H33F7N6O2/c1-21-34-35-38(42(47,48)49)53-55(39(35)41(45,46)36(21)34)20-33(56)52-32(16-23-14-26(43)18-27(44)15-23)37-30(24-7-8-25-19-50-40(57)31(25)17-24)13-10-28(51-37)9-4-22-5-11-29(12-6-22)54(2)3/h5-8,10-15,17-18,21,32,34,36H,16,19-20H2,1-3H3,(H,50,57)(H,52,56)/t21-,32+,34-,36-/m1/s1.

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

2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 786.75 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R)-5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[2-[4-(dimethylamino)phenyl]ethynyl]-3-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 134186240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).