[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid

C28H28F3N5O4S — CID 130230186

About [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid

[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid (PubChem CID 130230186) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid
• PubChem CID: 130230186
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid
• SMILES: CC1(C)C(NC(=O)O)C(C)(C)C1Oc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
• InChI: InChI=1S/C28H28F3N5O4S/c1-25(2)20(34-23(38)39)26(3,4)21(25)40-17-8-6-15(7-9-17)36-24(41)35(22(37)27(36)10-5-11-27)16-12-18(28(29,30)31)19(13-32)33-14-16/h6-9,12,14,20-21,34H,5,10-11H2,1-4H3,(H,38,39)
• InChIKey: LHLKZMFSWRAVPR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 118.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	5.48
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 [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid?

The IUPAC name of [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid (CID 130230186) is [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid.

What is the SMILES notation for [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid?

The canonical SMILES for [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid is CC1(C)C(NC(=O)O)C(C)(C)C1Oc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.

What is the InChIKey of [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid?

The InChIKey is LHLKZMFSWRAVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-25(2)20(34-23(38)39)26(3,4)21(25)40-17-8-6-15(7-9-17)36-24(41)35(22(37)27(36)10-5-11-27)16-12-18(28(29,30)31)19(13-32)33-14-16/h6-9,12,14,20-21,34H,5,10-11H2,1-4H3,(H,38,39).

What are the key properties of [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid?

[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid has a molecular weight of 587.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid is sourced from PubChem (CID 130230186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).