3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

C25H26F3N5O3 — CID 171696466

IUPAC3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nnc3n(c2=O)CCC32CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c1-17-5-7-18(8-6-17)20-21(29)28-15-11-23(22(28)26-25-20)9-13-27(14-10-23)16-19-4-2-3-12-24-19;3-2(4,5)1(6)7/h2-8,12H,9-11,13-16H2,1H3;(H,6,7)
InChIKeyYCNQAZKUJJDOMC-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.58
Rot. Bonds3

About 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid

3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171696466) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
PubChem CID171696466
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nnc3n(c2=O)CCC32CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c1-17-5-7-18(8-6-17)20-21(29)28-15-11-23(22(28)26-25-20)9-13-27(14-10-23)16-19-4-2-3-12-24-19;3-2(4,5)1(6)7/h2-8,12H,9-11,13-16H2,1H3;(H,6,7)
InChIKeyYCNQAZKUJJDOMC-UHFFFAOYSA-N
XLogP3.58
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid (CID 171696466) is 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nnc3n(c2=O)CCC32CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YCNQAZKUJJDOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C2HF3O2/c1-17-5-7-18(8-6-17)20-21(29)28-15-11-23(22(28)26-25-20)9-13-27(14-10-23)16-19-4-2-3-12-24-19;3-2(4,5)1(6)7/h2-8,12H,9-11,13-16H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1'-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).