tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H26F3N5O3S — CID 130229514

About tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130229514) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 130229514
• Molecular Formula: C27H26F3N5O3S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2C1
• InChI: InChI=1S/C27H26F3N5O3S/c1-25(2,3)38-24(37)33-10-7-16-11-18(6-5-17(16)15-33)35-23(39)34(22(36)26(35)8-4-9-26)19-12-20(27(28,29)30)21(13-31)32-14-19/h5-6,11-12,14H,4,7-10,15H2,1-3H3
• InChIKey: MMFABHVWLRWFCR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 89.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
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 tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130229514) is tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)ccc2C1.

What is the InChIKey of tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MMFABHVWLRWFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-25(2,3)38-24(37)33-10-7-16-11-18(6-5-17(16)15-33)35-23(39)34(22(36)26(35)8-4-9-26)19-12-20(27(28,29)30)21(13-31)32-14-19/h5-6,11-12,14H,4,7-10,15H2,1-3H3.

What are the key properties of tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 557.60 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130229514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).