cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F4N5O3 — CID 155868643

IUPACcyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-24-12-17-22-23-18(14-4-6-16(21)7-5-14)26(17)20(13-24)8-10-25(11-9-20)19(27)15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,2-3,8-13H2,1H3;(H,6,7)
InChIKeyHCABIOAAMIXRSB-UHFFFAOYSA-N
MW483.47 g/mol
LogP2.89
Rot. Bonds2

About cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155868643) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155868643
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Namecyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-24-12-17-22-23-18(14-4-6-16(21)7-5-14)26(17)20(13-24)8-10-25(11-9-20)19(27)15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,2-3,8-13H2,1H3;(H,6,7)
InChIKeyHCABIOAAMIXRSB-UHFFFAOYSA-N
XLogP2.89
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (CID 155868643) is cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is CN1Cc2nnc(-c3ccc(F)cc3)n2C2(CCN(C(=O)C3CC3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HCABIOAAMIXRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.C2HF3O2/c1-24-12-17-22-23-18(14-4-6-16(21)7-5-14)26(17)20(13-24)8-10-25(11-9-20)19(27)15-2-3-15;3-2(4,5)1(6)7/h4-7,15H,2-3,8-13H2,1H3;(H,6,7).
What are the key properties of cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.47 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).