tert-butyl 2-[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]acetate

C33H37F3N4O4S — CID 161189150

About tert-butyl 2-[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]acetate

tert-butyl 2-[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]acetate (PubChem CID 161189150) has the molecular formula C33H37F3N4O4S and a molecular weight of 642.74 g/mol. Its IUPAC name is tert-butyl 2-[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]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[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]acetate
• PubChem CID: 161189150
• Molecular Formula: C33H37F3N4O4S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.25
• IUPAC Name: tert-butyl 2-[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]acetate
• SMILES: CC(C)(C)OC(=O)CC1C(C)(C)C(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)C1(C)C
• InChI: InChI=1S/C33H37F3N4O4S/c1-29(2,3)44-25(41)16-24-30(4,5)26(31(24,6)7)43-21-11-9-19(10-12-21)40-28(45)39(27(42)32(40)13-8-14-32)20-15-22(33(34,35)36)23(17-37)38-18-20/h9-12,15,18,24,26H,8,13-14,16H2,1-7H3
• InChIKey: UTMDTEDNGHJUGD-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 95.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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]acetate?

The IUPAC name of tert-butyl 2-[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]acetate (CID 161189150) is tert-butyl 2-[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]acetate.

What is the SMILES notation for tert-butyl 2-[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]acetate?

The canonical SMILES for tert-butyl 2-[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]acetate is CC(C)(C)OC(=O)CC1C(C)(C)C(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)C1(C)C.

What is the InChIKey of tert-butyl 2-[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]acetate?

The InChIKey is UTMDTEDNGHJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O4S/c1-29(2,3)44-25(41)16-24-30(4,5)26(31(24,6)7)43-21-11-9-19(10-12-21)40-28(45)39(27(42)32(40)13-8-14-32)20-15-22(33(34,35)36)23(17-37)38-18-20/h9-12,15,18,24,26H,8,13-14,16H2,1-7H3.

What are the key properties of tert-butyl 2-[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]acetate?

tert-butyl 2-[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]acetate has a molecular weight of 642.74 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[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]acetate is sourced from PubChem (CID 161189150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).