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

C29H24F3N5O2S — CID 53371513

IUPAC4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)Nc4ccccc4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N5O2S/c30-29(31,32)23-16-22(18-34-24(23)17-33)36-26(39)28(14-5-15-28)37(27(36)40)21-12-10-19(11-13-21)6-4-9-25(38)35-20-7-2-1-3-8-20/h1-3,7-8,10-13,16,18H,4-6,9,14-15H2,(H,35,38)
InChIKeyXWJMMBMYSZWGCF-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.99
Rot. Bonds7

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

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide (PubChem CID 53371513) has the molecular formula C29H24F3N5O2S and a molecular weight of 563.61 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]phenyl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide
PubChem CID53371513
Molecular FormulaC29H24F3N5O2S
Molecular Weight563.61 g/mol
Exact Mass563.16
IUPAC Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)Nc4ccccc4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N5O2S/c30-29(31,32)23-16-22(18-34-24(23)17-33)36-26(39)28(14-5-15-28)37(27(36)40)21-12-10-19(11-13-21)6-4-9-25(38)35-20-7-2-1-3-8-20/h1-3,7-8,10-13,16,18H,4-6,9,14-15H2,(H,35,38)
InChIKeyXWJMMBMYSZWGCF-UHFFFAOYSA-N
XLogP5.99
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]phenyl]-N-phenylbutanamide?
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]phenyl]-N-phenylbutanamide (CID 53371513) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide.
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]phenyl]-N-phenylbutanamide?
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]phenyl]-N-phenylbutanamide is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(=O)Nc4ccccc4)cc3)C2=S)cc1C(F)(F)F.
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]phenyl]-N-phenylbutanamide?
The InChIKey is XWJMMBMYSZWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2S/c30-29(31,32)23-16-22(18-34-24(23)17-33)36-26(39)28(14-5-15-28)37(27(36)40)21-12-10-19(11-13-21)6-4-9-25(38)35-20-7-2-1-3-8-20/h1-3,7-8,10-13,16,18H,4-6,9,14-15H2,(H,35,38).
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]phenyl]-N-phenylbutanamide?
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-phenylbutanamide has a molecular weight of 563.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]phenyl]-N-phenylbutanamide is sourced from PubChem (CID 53371513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).