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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide

C35H26F9N5O3 — CID 78323918

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide (PubChem CID 78323918) has the molecular formula C35H26F9N5O3 and a molecular weight of 735.61 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide
• PubChem CID: 78323918
• Molecular Formula: C35H26F9N5O3
• Molecular Weight: 735.61 g/mol
• Exact Mass: 735.19
• IUPAC Name: 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide
• SMILES: CC(C)(O)C#Cc1ccc(-c2cc(F)c(F)c(C(N)=O)c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1
• InChI: InChI=1S/C35H26F9N5O3/c1-33(2,52)6-5-19-3-4-20(16-10-22(32(45)51)28(39)24(38)11-16)29(46-19)25(9-15-7-17(36)12-18(37)8-15)47-26(50)14-49-31-27(30(48-49)35(42,43)44)21-13-23(21)34(31,40)41/h3-4,7-8,10-12,21,23,25,52H,9,13-14H2,1-2H3,(H2,45,51)(H,47,50)/t21-,23+,25-/m0/s1
• InChIKey: NJUIZEYCDRJYHU-PWWKTKHKSA-N
• XLogP: 6.05
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide?

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide (CID 78323918) 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide.

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide?

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide is CC(C)(O)C#Cc1ccc(-c2cc(F)c(F)c(C(N)=O)c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide?

The InChIKey is NJUIZEYCDRJYHU-PWWKTKHKSA-N. The full InChI is InChI=1S/C35H26F9N5O3/c1-33(2,52)6-5-19-3-4-20(16-10-22(32(45)51)28(39)24(38)11-16)29(46-19)25(9-15-7-17(36)12-18(37)8-15)47-26(50)14-49-31-27(30(48-49)35(42,43)44)21-13-23(21)34(31,40)41/h3-4,7-8,10-12,21,23,25,52H,9,13-14H2,1-2H3,(H2,45,51)(H,47,50)/t21-,23+,25-/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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide?

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide has a molecular weight of 735.61 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-difluorobenzamide is sourced from PubChem (CID 78323918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).