4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide

C28H28F3N7O3S — CID 130245587

About 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide

4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide (PubChem CID 130245587) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 130245587
• Molecular Formula: C28H28F3N7O3S
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.19
• IUPAC Name: 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide
• SMILES: CNC(=O)N1CCC(CNC(=O)c2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
• InChI: InChI=1S/C28H28F3N7O3S/c1-33-25(41)36-11-7-17(8-12-36)15-35-23(39)18-3-5-19(6-4-18)38-26(42)37(24(40)27(38)9-2-10-27)20-13-21(28(29,30)31)22(14-32)34-16-20/h3-6,13,16-17H,2,7-12,15H2,1H3,(H,33,41)(H,35,39)
• InChIKey: LJPFQTKLMDZVTM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 121.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide (CID 130245587) is 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(CNC(=O)c2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1.

What is the InChIKey of 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide?

The InChIKey is LJPFQTKLMDZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-33-25(41)36-11-7-17(8-12-36)15-35-23(39)18-3-5-19(6-4-18)38-26(42)37(24(40)27(38)9-2-10-27)20-13-21(28(29,30)31)22(14-32)34-16-20/h3-6,13,16-17H,2,7-12,15H2,1H3,(H,33,41)(H,35,39).

What are the key properties of 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide?

4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzoyl]amino]methyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 130245587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).