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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

C38H24F8N6O4 — CID 90281451

IUPAC5-[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]-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]2C[C@H]32)ccc1F
InChIInChI=1S/C38H24F8N6O4/c39-18-7-16(8-19(40)11-18)9-28(49-29(53)15-51-33-30(32(50-51)38(44,45)46)24-13-26(24)37(33,42)43)31-23(17-5-6-27(41)25(10-17)34(47)54)12-20(14-48-31)52-35(55)21-3-1-2-4-22(21)36(52)56/h1-8,10-12,14,24,26,28H,9,13,15H2,(H2,47,54)(H,49,53)/t24-,26+,28-/m0/s1
InChIKeyVADKLYGCYJTHMA-YIOBJHAYSA-N
MW780.63 g/mol
LogP6.59
Rot. Bonds9

About 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90281451) has the molecular formula C38H24F8N6O4 and a molecular weight of 780.63 g/mol. Its IUPAC name is 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID90281451
Molecular FormulaC38H24F8N6O4
Molecular Weight780.63 g/mol
Exact Mass780.17
IUPAC Name5-[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]-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]2C[C@H]32)ccc1F
InChIInChI=1S/C38H24F8N6O4/c39-18-7-16(8-19(40)11-18)9-28(49-29(53)15-51-33-30(32(50-51)38(44,45)46)24-13-26(24)37(33,42)43)31-23(17-5-6-27(41)25(10-17)34(47)54)12-20(14-48-31)52-35(55)21-3-1-2-4-22(21)36(52)56/h1-8,10-12,14,24,26,28H,9,13,15H2,(H2,47,54)(H,49,53)/t24-,26+,28-/m0/s1
InChIKeyVADKLYGCYJTHMA-YIOBJHAYSA-N
XLogP6.59
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.63
LogP ≤ 56.59
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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 90281451) is 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]-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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]2C[C@H]32)ccc1F.
What is the InChIKey of 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is VADKLYGCYJTHMA-YIOBJHAYSA-N. The full InChI is InChI=1S/C38H24F8N6O4/c39-18-7-16(8-19(40)11-18)9-28(49-29(53)15-51-33-30(32(50-51)38(44,45)46)24-13-26(24)37(33,42)43)31-23(17-5-6-27(41)25(10-17)34(47)54)12-20(14-48-31)52-35(55)21-3-1-2-4-22(21)36(52)56/h1-8,10-12,14,24,26,28H,9,13,15H2,(H2,47,54)(H,49,53)/t24-,26+,28-/m0/s1.
What are the key properties of 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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
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]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 780.63 g/mol, XLogP of 6.59, 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,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90281451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).