3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide

About 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 154198830) has the molecular formula C27H26F4N6O2S and a molecular weight of 574.60 g/mol. Its IUPAC name is 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name	3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID	154198830
Molecular Formula	C27H26F4N6O2S
Molecular Weight	574.60 g/mol
Exact Mass	574.18
IUPAC Name	3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILES	N#Cc1ncc(N2C(=O)C3(CCC3)N(c3cccc(C(=O)NCCCN4CCCC4)c3F)C2=S)cc1C(F)(F)F
InChI	InChI=1S/C27H26F4N6O2S/c28-22-18(23(38)33-10-5-13-35-11-1-2-12-35)6-3-7-21(22)37-25(40)36(24(39)26(37)8-4-9-26)17-14-19(27(29,30)31)20(15-32)34-16-17/h3,6-7,14,16H,1-2,4-5,8-13H2,(H,33,38)
InChIKey	WRFWCXDIZRMQTH-UHFFFAOYSA-N
XLogP	4.39
TPSA	92.57 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 154198830) is 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3cccc(C(=O)NCCCN4CCCC4)c3F)C2=S)cc1C(F)(F)F.

What is the InChIKey of 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is WRFWCXDIZRMQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2S/c28-22-18(23(38)33-10-5-13-35-11-1-2-12-35)6-3-7-21(22)37-25(40)36(24(39)26(37)8-4-9-26)17-14-19(27(29,30)31)20(15-32)34-16-17/h3,6-7,14,16H,1-2,4-5,8-13H2,(H,33,38).

What are the key properties of 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?

3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 574.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 154198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).