methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

C25H26F6N6O6S — CID 155839360

IUPACmethyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3ccsc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2S.2C2HF3O2/c1-29-20(28)26-13-18-23-24-19(17-3-2-7-22-11-17)27(18)21(15-26)5-8-25(9-6-21)12-16-4-10-30-14-16;2*3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12-13,15H2,1H3;2*(H,6,7)
InChIKeyFUJFKRJAHAOTLA-UHFFFAOYSA-N
MW652.57 g/mol
LogP4.24
Rot. Bonds3

About methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)

methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839360) has the molecular formula C25H26F6N6O6S and a molecular weight of 652.57 g/mol. Its IUPAC name is methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemethyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839360
Molecular FormulaC25H26F6N6O6S
Molecular Weight652.57 g/mol
Exact Mass652.15
IUPAC Namemethyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3ccsc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2S.2C2HF3O2/c1-29-20(28)26-13-18-23-24-19(17-3-2-7-22-11-17)27(18)21(15-26)5-8-25(9-6-21)12-16-4-10-30-14-16;2*3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12-13,15H2,1H3;2*(H,6,7)
InChIKeyFUJFKRJAHAOTLA-UHFFFAOYSA-N
XLogP4.24
TPSA150.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155839360) is methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CCN(Cc3ccsc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FUJFKRJAHAOTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S.2C2HF3O2/c1-29-20(28)26-13-18-23-24-19(17-3-2-7-22-11-17)27(18)21(15-26)5-8-25(9-6-21)12-16-4-10-30-14-16;2*3-2(4,5)1(6)7/h2-4,7,10-11,14H,5-6,8-9,12-13,15H2,1H3;2*(H,6,7).
What are the key properties of methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid)?
methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 652.57 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-3-yl-1'-(thiophen-3-ylmethyl)spiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-7-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).