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

C23H27F3N4O2 — CID 145298700

IUPAC4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCN1CCN(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)CC1
InChIInChI=1S/C23H27F3N4O2/c1-29-8-10-30(11-9-29)20-14-22(28-21(31)18(20)15-27)7-5-16-13-17(3-4-19(16)22)32-12-2-6-23(24,25)26/h3-4,13H,2,5-12,14H2,1H3,(H,28,31)
InChIKeyGBNYVWBWKNMCRC-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.09
Rot. Bonds5

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

4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298700) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298700
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCN1CCN(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)CC1
InChIInChI=1S/C23H27F3N4O2/c1-29-8-10-30(11-9-29)20-14-22(28-21(31)18(20)15-27)7-5-16-13-17(3-4-19(16)22)32-12-2-6-23(24,25)26/h3-4,13H,2,5-12,14H2,1H3,(H,28,31)
InChIKeyGBNYVWBWKNMCRC-UHFFFAOYSA-N
XLogP3.09
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298700) is 4'-(4-methylpiperazin-1-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 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is CN1CCN(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)CC1.
What is the InChIKey of 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is GBNYVWBWKNMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-29-8-10-30(11-9-29)20-14-22(28-21(31)18(20)15-27)7-5-16-13-17(3-4-19(16)22)32-12-2-6-23(24,25)26/h3-4,13H,2,5-12,14H2,1H3,(H,28,31).
What are the key properties of 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 448.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-methylpiperazin-1-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).