5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C25H22F3N5O2S — CID 130298705

IUPAC5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC1CC2(C1)C(=O)N(C(=S)N2C3=CC=C(C=C3)OC4C[C@H]5C[C@H]4CN5)C6=CC(=C(N=C6)C#N)C(F)(F)F
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)19-10-17(13-31-20(19)11-29)32-22(34)24(6-1-7-24)33(23(32)36)16-2-4-18(5-3-16)35-21-9-15-8-14(21)12-30-15/h2-5,10,13-15,21,30H,1,6-9,12H2/t14-,15+,21?/m0/s1
InChIKeyUSMKWDZLUHGXNA-ZOMUKPOZSA-N
MW513.50 g/mol
LogP3.80
Rot. Bonds4

About 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 130298705) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.50 g/mol. Its IUPAC name is 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID130298705
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.50 g/mol
Exact Mass513.14
IUPAC Name5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESC1CC2(C1)C(=O)N(C(=S)N2C3=CC=C(C=C3)OC4C[C@H]5C[C@H]4CN5)C6=CC(=C(N=C6)C#N)C(F)(F)F
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)19-10-17(13-31-20(19)11-29)32-22(34)24(6-1-7-24)33(23(32)36)16-2-4-18(5-3-16)35-21-9-15-8-14(21)12-30-15/h2-5,10,13-15,21,30H,1,6-9,12H2/t14-,15+,21?/m0/s1
InChIKeyUSMKWDZLUHGXNA-ZOMUKPOZSA-N
XLogP3.80
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity957

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 130298705) is 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is C1CC2(C1)C(=O)N(C(=S)N2C3=CC=C(C=C3)OC4C[C@H]5C[C@H]4CN5)C6=CC(=C(N=C6)C#N)C(F)(F)F.
What is the InChIKey of 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is USMKWDZLUHGXNA-ZOMUKPOZSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c26-25(27,28)19-10-17(13-31-20(19)11-29)32-22(34)24(6-1-7-24)33(23(32)36)16-2-4-18(5-3-16)35-21-9-15-8-14(21)12-30-15/h2-5,10,13-15,21,30H,1,6-9,12H2/t14-,15+,21?/m0/s1.
What are the key properties of 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 513.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[[(1R,4S)-2-azabicyclo[2.2.1]heptan-5-yl]oxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 130298705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).