7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide

C48H42F4N8O4 — CID 177295409

IUPAC7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide
SMILESN#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C48H42F4N8O4/c49-40-27-33(22-23-34(40)31-59-45(63)60(44(62)46(59)24-14-25-46)38-28-39(48(50,51)52)41(29-53)54-30-38)42-32-58(57-55-42)26-13-2-1-12-21-43(61)56-64-47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-11,15-20,22-23,27-28,30,32H,1-2,12-14,21,24-26,31H2,(H,56,61)
InChIKeyKKLNBWZJJCIPLJ-UHFFFAOYSA-N
MW870.91 g/mol
LogP9.25
Rot. Bonds16

About 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide

7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide (PubChem CID 177295409) has the molecular formula C48H42F4N8O4 and a molecular weight of 870.91 g/mol. Its IUPAC name is 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide.

Molecular Properties

Compound Name7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide
PubChem CID177295409
Molecular FormulaC48H42F4N8O4
Molecular Weight870.91 g/mol
Exact Mass870.33
IUPAC Name7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide
SMILESN#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C48H42F4N8O4/c49-40-27-33(22-23-34(40)31-59-45(63)60(44(62)46(59)24-14-25-46)38-28-39(48(50,51)52)41(29-53)54-30-38)42-32-58(57-55-42)26-13-2-1-12-21-43(61)56-64-47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-11,15-20,22-23,27-28,30,32H,1-2,12-14,21,24-26,31H2,(H,56,61)
InChIKeyKKLNBWZJJCIPLJ-UHFFFAOYSA-N
XLogP9.25
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide 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 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide?
The IUPAC name of 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide (CID 177295409) is 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide.
What is the SMILES notation for 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide?
The canonical SMILES for 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide is N#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCCC(=O)NOC(c5ccccc5)(c5ccccc5)c5ccccc5)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide?
The InChIKey is KKLNBWZJJCIPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F4N8O4/c49-40-27-33(22-23-34(40)31-59-45(63)60(44(62)46(59)24-14-25-46)38-28-39(48(50,51)52)41(29-53)54-30-38)42-32-58(57-55-42)26-13-2-1-12-21-43(61)56-64-47(35-15-6-3-7-16-35,36-17-8-4-9-18-36)37-19-10-5-11-20-37/h3-11,15-20,22-23,27-28,30,32H,1-2,12-14,21,24-26,31H2,(H,56,61).
What are the key properties of 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide?
7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide has a molecular weight of 870.91 g/mol, XLogP of 9.25, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-6,8-dioxo-5,7-diazaspiro[3.4]octan-5-yl]methyl]-3-fluorophenyl]triazol-1-yl]-N-trityloxyheptanamide is sourced from PubChem (CID 177295409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).