N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide

C25H20F3N5O5S — CID 151229251

About N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide

N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide (PubChem CID 151229251) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide
• PubChem CID: 151229251
• Molecular Formula: C25H20F3N5O5S
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.11
• IUPAC Name: N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide
• SMILES: CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccncc1NNC(=O)c1ccccc1
• InChI: InChI=1S/C25H20F3N5O5S/c1-15-13-24(15)22(35)32(17-7-9-18(10-8-17)39(37,38)25(26,27)28)23(36)33(24)20-11-12-29-14-19(20)30-31-21(34)16-5-3-2-4-6-16/h2-12,14-15,30H,13H2,1H3,(H,31,34)
• InChIKey: NNXUHQYZOVUFGC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide?

The IUPAC name of N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide (CID 151229251) is N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide.

What is the SMILES notation for N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide?

The canonical SMILES for N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide is CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccncc1NNC(=O)c1ccccc1.

What is the InChIKey of N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide?

The InChIKey is NNXUHQYZOVUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c1-15-13-24(15)22(35)32(17-7-9-18(10-8-17)39(37,38)25(26,27)28)23(36)33(24)20-11-12-29-14-19(20)30-31-21(34)16-5-3-2-4-6-16/h2-12,14-15,30H,13H2,1H3,(H,31,34).

What are the key properties of N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide?

N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide has a molecular weight of 559.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide is sourced from PubChem (CID 151229251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).