5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

C39H22F8N6O4 — CID 123951682

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C#CC32)ccc1F
InChIInChI=1S/C39H22F8N6O4/c40-19-9-17(10-20(41)13-19)11-29(50-30(54)16-52-34-31(33(51-52)39(45,46)47)24-6-7-27(24)38(34,43)44)32-25(18-5-8-28(42)26(12-18)35(48)55)14-21(15-49-32)53-36(56)22-3-1-2-4-23(22)37(53)57/h1-5,8-10,12-15,24,27,29H,11,16H2,(H2,48,55)(H,50,54)
InChIKeyYBLWEPRXOJSIBT-UHFFFAOYSA-N
MW790.63 g/mol
LogP6.20
Rot. Bonds9

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123951682) has the molecular formula C39H22F8N6O4 and a molecular weight of 790.63 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID123951682
Molecular FormulaC39H22F8N6O4
Molecular Weight790.63 g/mol
Exact Mass790.16
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C#CC32)ccc1F
InChIInChI=1S/C39H22F8N6O4/c40-19-9-17(10-20(41)13-19)11-29(50-30(54)16-52-34-31(33(51-52)39(45,46)47)24-6-7-27(24)38(34,43)44)32-25(18-5-8-28(42)26(12-18)35(48)55)14-21(15-49-32)53-36(56)22-3-1-2-4-23(22)37(53)57/h1-5,8-10,12-15,24,27,29H,11,16H2,(H2,48,55)(H,50,54)
InChIKeyYBLWEPRXOJSIBT-UHFFFAOYSA-N
XLogP6.20
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.63
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

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4-[[(3aS,4R,5R,6aS)-4-methyl-2-propanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937360
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[5-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411455
(S)-N-((5-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-2-yl)methyl)-5-oxopyrrolidine-2-carboxamide
CID 118411501
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
CID 129900610
5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydro-3H-indazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindolin-2-yl)-3-pyridyl]-2-fluoro-benzamide
CID 129900612
N-cyclopropyl-3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71185061
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71185372
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyridin-3-yl]-2-fluorobenzamide
CID 71186815
(S)-2-fluoro-5-(2-(2-(3-fluorophenyl)-1-(2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamido)ethyl)pyridin-3-yl)benzamide
CID 71186861

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 123951682) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2C#CC32)ccc1F.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is YBLWEPRXOJSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F8N6O4/c40-19-9-17(10-20(41)13-19)11-29(50-30(54)16-52-34-31(33(51-52)39(45,46)47)24-6-7-27(24)38(34,43)44)32-25(18-5-8-28(42)26(12-18)35(48)55)14-21(15-49-32)53-36(56)22-3-1-2-4-23(22)37(53)57/h1-5,8-10,12-15,24,27,29H,11,16H2,(H2,48,55)(H,50,54).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 790.63 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123951682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).