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

C24H22F3N5O2S — CID 53372695

IUPAC4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-methylbutanamide
SMILESCNC(=O)CCCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-29-20(33)5-2-4-15-6-8-16(9-7-15)32-22(35)31(21(34)23(32)10-3-11-23)17-12-18(24(25,26)27)19(13-28)30-14-17/h6-9,12,14H,2-5,10-11H2,1H3,(H,29,33)
InChIKeyUYXYRTFATQAQAS-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.10
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]-N-methylbutanamide

4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-methylbutanamide (PubChem CID 53372695) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 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-methylbutanamide.

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-methylbutanamide
PubChem CID53372695
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-methylbutanamide
SMILESCNC(=O)CCCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-29-20(33)5-2-4-15-6-8-16(9-7-15)32-22(35)31(21(34)23(32)10-3-11-23)17-12-18(24(25,26)27)19(13-28)30-14-17/h6-9,12,14H,2-5,10-11H2,1H3,(H,29,33)
InChIKeyUYXYRTFATQAQAS-UHFFFAOYSA-N
XLogP4.10
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.10
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-methylbutanamide?
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-methylbutanamide (CID 53372695) is 4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-methylbutanamide.
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-methylbutanamide?
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-methylbutanamide is CNC(=O)CCCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.
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-methylbutanamide?
The InChIKey is UYXYRTFATQAQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-29-20(33)5-2-4-15-6-8-16(9-7-15)32-22(35)31(21(34)23(32)10-3-11-23)17-12-18(24(25,26)27)19(13-28)30-14-17/h6-9,12,14H,2-5,10-11H2,1H3,(H,29,33).
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-methylbutanamide?
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]-N-methylbutanamide has a molecular weight of 501.53 g/mol, XLogP of 4.10, 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]-N-methylbutanamide is sourced from PubChem (CID 53372695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).