2-[(2S,4R)-5,5-difluoro-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

C40H32F4N6O2 — CID 118971771

IUPAC2-[(2S,4R)-5,5-difluoro-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
SMILESCN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ncc4c3C(F)(F)[C@@H]3C[C@H]43)n2)cc1
InChIInChI=1S/C40H32F4N6O2/c1-49(2)29-10-4-22(5-11-29)3-8-28-9-12-30(24-6-7-25-19-45-39(52)31(25)16-24)37(47-28)35(15-23-13-26(41)17-27(42)14-23)48-36(51)21-50-38-33(20-46-50)32-18-34(32)40(38,43)44/h4-7,9-14,16-17,20,32,34-35H,15,18-19,21H2,1-2H3,(H,45,52)(H,48,51)/t32-,34-,35+/m1/s1
InChIKeyUWTDKTFVAYOZPM-WTMUYZGOSA-N
MW704.73 g/mol
LogP6.24
Rot. Bonds8

About 2-[(2S,4R)-5,5-difluoro-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,4R)-5,5-difluoro-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 118971771) has the molecular formula C40H32F4N6O2 and a molecular weight of 704.73 g/mol. Its IUPAC name is 2-[(2S,4R)-5,5-difluoro-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 Name2-[(2S,4R)-5,5-difluoro-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 CID118971771
Molecular FormulaC40H32F4N6O2
Molecular Weight704.73 g/mol
Exact Mass704.25
IUPAC Name2-[(2S,4R)-5,5-difluoro-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
SMILESCN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ncc4c3C(F)(F)[C@@H]3C[C@H]43)n2)cc1
InChIInChI=1S/C40H32F4N6O2/c1-49(2)29-10-4-22(5-11-29)3-8-28-9-12-30(24-6-7-25-19-45-39(52)31(25)16-24)37(47-28)35(15-23-13-26(41)17-27(42)14-23)48-36(51)21-50-38-33(20-46-50)32-18-34(32)40(38,43)44/h4-7,9-14,16-17,20,32,34-35H,15,18-19,21H2,1-2H3,(H,45,52)(H,48,51)/t32-,34-,35+/m1/s1
InChIKeyUWTDKTFVAYOZPM-WTMUYZGOSA-N
XLogP6.24
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S,4R)-5,5-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-5,5-difluoro-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,4R)-5,5-difluoro-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 118971771) is 2-[(2S,4R)-5,5-difluoro-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,4R)-5,5-difluoro-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,4R)-5,5-difluoro-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 CN(C)c1ccc(C#Cc2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3ncc4c3C(F)(F)[C@@H]3C[C@H]43)n2)cc1.
What is the InChIKey of 2-[(2S,4R)-5,5-difluoro-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 UWTDKTFVAYOZPM-WTMUYZGOSA-N. The full InChI is InChI=1S/C40H32F4N6O2/c1-49(2)29-10-4-22(5-11-29)3-8-28-9-12-30(24-6-7-25-19-45-39(52)31(25)16-24)37(47-28)35(15-23-13-26(41)17-27(42)14-23)48-36(51)21-50-38-33(20-46-50)32-18-34(32)40(38,43)44/h4-7,9-14,16-17,20,32,34-35H,15,18-19,21H2,1-2H3,(H,45,52)(H,48,51)/t32-,34-,35+/m1/s1.
What are the key properties of 2-[(2S,4R)-5,5-difluoro-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,4R)-5,5-difluoro-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 704.73 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-5,5-difluoro-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 118971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).