4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C25H17F4N5O2S — CID 154221785

IUPAC4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCc4ccccn4)c(F)c3)C2=S)c1C(F)(F)F
InChIInChI=1S/C25H17F4N5O2S/c26-17-12-16(5-6-20(17)36-14-15-4-1-2-10-31-15)34-23(37)33(22(35)24(34)8-3-9-24)19-7-11-32-18(13-30)21(19)25(27,28)29/h1-2,4-7,10-12H,3,8-9,14H2
InChIKeyBJEKZZGIVOGAOQ-UHFFFAOYSA-N
MW527.50 g/mol
LogP5.15
Rot. Bonds5

About 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154221785) has the molecular formula C25H17F4N5O2S and a molecular weight of 527.50 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID154221785
Molecular FormulaC25H17F4N5O2S
Molecular Weight527.50 g/mol
Exact Mass527.10
IUPAC Name4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCc4ccccn4)c(F)c3)C2=S)c1C(F)(F)F
InChIInChI=1S/C25H17F4N5O2S/c26-17-12-16(5-6-20(17)36-14-15-4-1-2-10-31-15)34-23(37)33(22(35)24(34)8-3-9-24)19-7-11-32-18(13-30)21(19)25(27,28)29/h1-2,4-7,10-12H,3,8-9,14H2
InChIKeyBJEKZZGIVOGAOQ-UHFFFAOYSA-N
XLogP5.15
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154221785) is 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCc4ccccn4)c(F)c3)C2=S)c1C(F)(F)F.
What is the InChIKey of 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is BJEKZZGIVOGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O2S/c26-17-12-16(5-6-20(17)36-14-15-4-1-2-10-31-15)34-23(37)33(22(35)24(34)8-3-9-24)19-7-11-32-18(13-30)21(19)25(27,28)29/h1-2,4-7,10-12H,3,8-9,14H2.
What are the key properties of 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 527.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154221785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).