N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide

C21H15F4N5O2S — CID 126537438

IUPACN-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15F4N5O2S/c1-11(31)28-16-4-3-12(8-15(16)22)30-19(33)29(18(32)20(30)5-2-6-20)13-7-14(21(23,24)25)17(9-26)27-10-13/h3-4,7-8,10H,2,5-6H2,1H3,(H,28,31)
InChIKeyCNRAWXCMVVGRFE-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.13
Rot. Bonds3

About N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide

N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide (PubChem CID 126537438) has the molecular formula C21H15F4N5O2S and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide
PubChem CID126537438
Molecular FormulaC21H15F4N5O2S
Molecular Weight477.44 g/mol
Exact Mass477.09
IUPAC NameN-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIInChI=1S/C21H15F4N5O2S/c1-11(31)28-16-4-3-12(8-15(16)22)30-19(33)29(18(32)20(30)5-2-6-20)13-7-14(21(23,24)25)17(9-26)27-10-13/h3-4,7-8,10H,2,5-6H2,1H3,(H,28,31)
InChIKeyCNRAWXCMVVGRFE-UHFFFAOYSA-N
XLogP4.13
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.13
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 N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide (CID 126537438) is N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide is CC(=O)Nc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F.
What is the InChIKey of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide?
The InChIKey is CNRAWXCMVVGRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2S/c1-11(31)28-16-4-3-12(8-15(16)22)30-19(33)29(18(32)20(30)5-2-6-20)13-7-14(21(23,24)25)17(9-26)27-10-13/h3-4,7-8,10H,2,5-6H2,1H3,(H,28,31).
What are the key properties of N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide?
N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide has a molecular weight of 477.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 126537438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).