3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid

C20H24F3N7O2 — CID 155840069

IUPAC3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3nnc(C4CCN(CC5CC5)CC4)n3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7.C2HF3O2/c1-23-11-16(9-20-23)15-8-19-18-22-21-17(25(18)12-15)14-4-6-24(7-5-14)10-13-2-3-13;3-2(4,5)1(6)7/h8-9,11-14H,2-7,10H2,1H3;(H,6,7)
InChIKeyQWMZGPAGLOVNSU-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.75
Rot. Bonds4

About 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid

3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 155840069) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID155840069
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3nnc(C4CCN(CC5CC5)CC4)n3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7.C2HF3O2/c1-23-11-16(9-20-23)15-8-19-18-22-21-17(25(18)12-15)14-4-6-24(7-5-14)10-13-2-3-13;3-2(4,5)1(6)7/h8-9,11-14H,2-7,10H2,1H3;(H,6,7)
InChIKeyQWMZGPAGLOVNSU-UHFFFAOYSA-N
XLogP2.75
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1'-(Cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 118747016
8-[4-(Cyclopropylmethyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155852012
1'-(Cyclopropylmethyl)-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155853767
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155853817
1-[1'-(Cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155858153
1'-(Cyclopropylmethyl)-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171689849
1'-(Cyclopropylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171696493
2-[1-[7-Amino-6-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-4-yl]acetic acid
CID 91485857
3-[1-(Cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine
CID 124230574

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid (CID 155840069) is 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc3nnc(C4CCN(CC5CC5)CC4)n3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is QWMZGPAGLOVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7.C2HF3O2/c1-23-11-16(9-20-23)15-8-19-18-22-21-17(25(18)12-15)14-4-6-24(7-5-14)10-13-2-3-13;3-2(4,5)1(6)7/h8-9,11-14H,2-7,10H2,1H3;(H,6,7).
What are the key properties of 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid?
3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).