6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C27H25F3N6O2 — CID 166823453

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1ccccc1OC(F)(F)F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C27H25F3N6O2/c1-15(17-7-4-5-9-19(17)38-27(28,29)30)21-20-23(35-34-21)32-25(33-24(20)37)36-12-10-26(11-13-36)14-16-6-2-3-8-18(16)22(26)31/h2-9,22H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-/m1/s1
InChIKeyXHLLXZJBBKFYFD-JOCHJYFZSA-N
MW522.53 g/mol
LogP4.45
Rot. Bonds4

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823453) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166823453
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1ccccc1OC(F)(F)F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C27H25F3N6O2/c1-15(17-7-4-5-9-19(17)38-27(28,29)30)21-20-23(35-34-21)32-25(33-24(20)37)36-12-10-26(11-13-36)14-16-6-2-3-8-18(16)22(26)31/h2-9,22H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-/m1/s1
InChIKeyXHLLXZJBBKFYFD-JOCHJYFZSA-N
XLogP4.45
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823453) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1ccccc1OC(F)(F)F)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XHLLXZJBBKFYFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-15(17-7-4-5-9-19(17)38-27(28,29)30)21-20-23(35-34-21)32-25(33-24(20)37)36-12-10-26(11-13-36)14-16-6-2-3-8-18(16)22(26)31/h2-9,22H,1,10-14,31H2,(H2,32,33,34,35,37)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 522.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethoxy)phenyl]ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).