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-fluorobenzamide

C35H27F8N5O3 — CID 78321402

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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(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
InChIInChI=1S/C35H27F8N5O3/c1-33(2,51)8-7-20-4-5-21(17-3-6-25(38)23(12-17)32(44)50)29(45-20)26(11-16-9-18(36)13-19(37)10-16)46-27(49)15-48-31-28(30(47-48)35(41,42)43)22-14-24(22)34(31,39)40/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H2,44,50)(H,46,49)/t22-,24+,26-/m0/s1
InChIKeyZNZMEOONBAWBDL-FBILRYNDSA-N
MW717.62 g/mol
LogP5.91
Rot. Bonds8

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-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 78321402) has the molecular formula C35H27F8N5O3 and a molecular weight of 717.62 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-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID78321402
Molecular FormulaC35H27F8N5O3
Molecular Weight717.62 g/mol
Exact Mass717.20
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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(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
InChIInChI=1S/C35H27F8N5O3/c1-33(2,51)8-7-20-4-5-21(17-3-6-25(38)23(12-17)32(44)50)29(45-20)26(11-16-9-18(36)13-19(37)10-16)46-27(49)15-48-31-28(30(47-48)35(41,42)43)22-14-24(22)34(31,39)40/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H2,44,50)(H,46,49)/t22-,24+,26-/m0/s1
InChIKeyZNZMEOONBAWBDL-FBILRYNDSA-N
XLogP5.91
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.62
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]-6-(3-hydroxy-3-methylbut-1-ynyl)-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,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-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide (CID 78321402) 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-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide is CC(C)(O)C#Cc1ccc(-c2ccc(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-fluorobenzamide?
The InChIKey is ZNZMEOONBAWBDL-FBILRYNDSA-N. The full InChI is InChI=1S/C35H27F8N5O3/c1-33(2,51)8-7-20-4-5-21(17-3-6-25(38)23(12-17)32(44)50)29(45-20)26(11-16-9-18(36)13-19(37)10-16)46-27(49)15-48-31-28(30(47-48)35(41,42)43)22-14-24(22)34(31,39)40/h3-6,9-10,12-13,22,24,26,51H,11,14-15H2,1-2H3,(H2,44,50)(H,46,49)/t22-,24+,26-/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-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]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 717.62 g/mol, XLogP of 5.91, 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-fluorobenzamide is sourced from PubChem (CID 78321402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).