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

C23H20F3N5O2S — CID 66547341

IUPAC4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(N)=O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)17-11-16(13-29-18(17)12-27)30-20(33)22(9-2-10-22)31(21(30)34)15-7-5-14(6-8-15)3-1-4-19(28)32/h5-8,11,13H,1-4,9-10H2,(H2,28,32)
InChIKeyABZBREGRPSEJSR-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.84
Rot. Bonds6

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

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide (PubChem CID 66547341) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 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]butanamide.

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]butanamide
PubChem CID66547341
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
SMILESN#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(N)=O)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)17-11-16(13-29-18(17)12-27)30-20(33)22(9-2-10-22)31(21(30)34)15-7-5-14(6-8-15)3-1-4-19(28)32/h5-8,11,13H,1-4,9-10H2,(H2,28,32)
InChIKeyABZBREGRPSEJSR-UHFFFAOYSA-N
XLogP3.84
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.84
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]butanamide?
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]butanamide (CID 66547341) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide.
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]butanamide?
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]butanamide is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(CCCC(N)=O)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]butanamide?
The InChIKey is ABZBREGRPSEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c24-23(25,26)17-11-16(13-29-18(17)12-27)30-20(33)22(9-2-10-22)31(21(30)34)15-7-5-14(6-8-15)3-1-4-19(28)32/h5-8,11,13H,1-4,9-10H2,(H2,28,32).
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]butanamide?
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide has a molecular weight of 487.51 g/mol, XLogP of 3.84, 6 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]butanamide is sourced from PubChem (CID 66547341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).