(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

C24H26F3N3O2 — CID 145298993

IUPAC(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(N2CCC3(CC3)C2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)5-1-11-32-17-2-3-19-16(12-17)4-6-23(19)13-20(18(14-28)21(31)29-23)30-10-9-22(15-30)7-8-22/h2-3,12H,1,4-11,13,15H2,(H,29,31)/t23-/m0/s1
InChIKeyPZFKQUMWAIRLNZ-QHCPKHFHSA-N
MW445.49 g/mol
LogP4.33
Rot. Bonds5

About (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298993) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298993
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(N2CCC3(CC3)C2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C24H26F3N3O2/c25-24(26,27)5-1-11-32-17-2-3-19-16(12-17)4-6-23(19)13-20(18(14-28)21(31)29-23)30-10-9-22(15-30)7-8-22/h2-3,12H,1,4-11,13,15H2,(H,29,31)/t23-/m0/s1
InChIKeyPZFKQUMWAIRLNZ-QHCPKHFHSA-N
XLogP4.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298993) is (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.
What is the SMILES notation for (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(N2CCC3(CC3)C2)C[C@]2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is PZFKQUMWAIRLNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c25-24(26,27)5-1-11-32-17-2-3-19-16(12-17)4-6-23(19)13-20(18(14-28)21(31)29-23)30-10-9-22(15-30)7-8-22/h2-3,12H,1,4-11,13,15H2,(H,29,31)/t23-/m0/s1.
What are the key properties of (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 445.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).