N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

C26H26F3N5O3S2 — CID 130230148

About N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 130230148) has the molecular formula C26H26F3N5O3S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 130230148
• Molecular Formula: C26H26F3N5O3S2
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)NC1(c2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)COC1
• InChI: InChI=1S/C26H26F3N5O3S2/c1-23(2,3)39(36)32-24(14-37-15-24)16-5-7-17(8-6-16)34-22(38)33(21(35)25(34)9-4-10-25)18-11-19(26(27,28)29)20(12-30)31-13-18/h5-8,11,13,32H,4,9-10,14-15H2,1-3H3
• InChIKey: BHMDACOPMUNCOV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
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 N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 130230148) is N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(c2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)COC1.

What is the InChIKey of N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is BHMDACOPMUNCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S2/c1-23(2,3)39(36)32-24(14-37-15-24)16-5-7-17(8-6-16)34-22(38)33(21(35)25(34)9-4-10-25)18-11-19(26(27,28)29)20(12-30)31-13-18/h5-8,11,13,32H,4,9-10,14-15H2,1-3H3.

What are the key properties of N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?

N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 577.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).