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

C39H26F8N6O4 — CID 134467225

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F
InChIInChI=1S/C39H26F8N6O4/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,6-7,11,16H2,(H2,48,55)(H,50,54)/t24-,27+,29-/m0/s1
InChIKeyFHEPVMYBDHAHIS-HWUUJZMBSA-N
MW794.66 g/mol
LogP6.98
Rot. Bonds9

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 134467225) has the molecular formula C39H26F8N6O4 and a molecular weight of 794.66 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID134467225
Molecular FormulaC39H26F8N6O4
Molecular Weight794.66 g/mol
Exact Mass794.19
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F
InChIInChI=1S/C39H26F8N6O4/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,6-7,11,16H2,(H2,48,55)(H,50,54)/t24-,27+,29-/m0/s1
InChIKeyFHEPVMYBDHAHIS-HWUUJZMBSA-N
XLogP6.98
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.66
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 134467225) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC[C@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is FHEPVMYBDHAHIS-HWUUJZMBSA-N. The full InChI is InChI=1S/C39H26F8N6O4/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,6-7,11,16H2,(H2,48,55)(H,50,54)/t24-,27+,29-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 794.66 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 134467225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).