6-[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-hydroxyhexanamide

C28H26F4N8O4 — CID 177295491

IUPAC6-[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-hydroxyhexanamide
SMILESN#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C28H26F4N8O4/c29-21-11-17(23-16-38(37-35-23)10-3-1-2-5-24(41)36-44)6-7-18(21)15-39-26(43)40(25(42)27(39)8-4-9-27)19-12-20(28(30,31)32)22(13-33)34-14-19/h6-7,11-12,14,16,44H,1-5,8-10,15H2,(H,36,41)
InChIKeyCKJKFADBGQBXQL-UHFFFAOYSA-N
MW614.56 g/mol
LogP4.33
Rot. Bonds10

About 6-[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-hydroxyhexanamide

6-[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-hydroxyhexanamide (PubChem CID 177295491) has the molecular formula C28H26F4N8O4 and a molecular weight of 614.56 g/mol. Its IUPAC name is 6-[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-hydroxyhexanamide.

Molecular Properties

Compound Name6-[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-hydroxyhexanamide
PubChem CID177295491
Molecular FormulaC28H26F4N8O4
Molecular Weight614.56 g/mol
Exact Mass614.20
IUPAC Name6-[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-hydroxyhexanamide
SMILESN#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C28H26F4N8O4/c29-21-11-17(23-16-38(37-35-23)10-3-1-2-5-24(41)36-44)6-7-18(21)15-39-26(43)40(25(42)27(39)8-4-9-27)19-12-20(28(30,31)32)22(13-33)34-14-19/h6-7,11-12,14,16,44H,1-5,8-10,15H2,(H,36,41)
InChIKeyCKJKFADBGQBXQL-UHFFFAOYSA-N
XLogP4.33
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[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-hydroxyhexanamide?
The IUPAC name of 6-[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-hydroxyhexanamide (CID 177295491) is 6-[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-hydroxyhexanamide.
What is the SMILES notation for 6-[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-hydroxyhexanamide?
The canonical SMILES for 6-[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-hydroxyhexanamide is N#Cc1ncc(N2C(=O)N(Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3F)C3(CCC3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 6-[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-hydroxyhexanamide?
The InChIKey is CKJKFADBGQBXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N8O4/c29-21-11-17(23-16-38(37-35-23)10-3-1-2-5-24(41)36-44)6-7-18(21)15-39-26(43)40(25(42)27(39)8-4-9-27)19-12-20(28(30,31)32)22(13-33)34-14-19/h6-7,11-12,14,16,44H,1-5,8-10,15H2,(H,36,41).
What are the key properties of 6-[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-hydroxyhexanamide?
6-[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-hydroxyhexanamide has a molecular weight of 614.56 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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-hydroxyhexanamide is sourced from PubChem (CID 177295491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).