1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C19H23F3N8O3 — CID 154890037

IUPAC1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(CC2CCN(c3cc(-n4cccn4)ncn3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8O.C2HF3O2/c1-13(26)15-11-24(22-21-15)10-14-3-7-23(8-4-14)16-9-17(19-12-18-16)25-6-2-5-20-25;3-2(4,5)1(6)7/h2,5-6,9,11-14,26H,3-4,7-8,10H2,1H3;(H,6,7)
InChIKeyRCSFFYJQOGJDEE-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.86
Rot. Bonds5

About 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154890037) has the molecular formula C19H23F3N8O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154890037
Molecular FormulaC19H23F3N8O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Name1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC(O)c1cn(CC2CCN(c3cc(-n4cccn4)ncn3)CC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8O.C2HF3O2/c1-13(26)15-11-24(22-21-15)10-14-3-7-23(8-4-14)16-9-17(19-12-18-16)25-6-2-5-20-25;3-2(4,5)1(6)7/h2,5-6,9,11-14,26H,3-4,7-8,10H2,1H3;(H,6,7)
InChIKeyRCSFFYJQOGJDEE-UHFFFAOYSA-N
XLogP1.86
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(1-Methylimidazol-2-yl)-[1-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanol
CID 133395724
(1-Methylimidazol-2-yl)-[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanol
CID 133395930
1-[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154887432
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
(1-Methylimidazol-2-yl)-[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154888656
[1-[1-[(5,7-Dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890028
2-[1-[1-[6-(4-Methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154891316
[1-[[1-(2-Methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154891449
(1R)-1-[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]ethanol
CID 31223920
(1S)-1-[1-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]ethanol
CID 31223922
1-[1-({1-[6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45236299
1-(1-{[1-(2-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 45247677

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154890037) is 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is CC(O)c1cn(CC2CCN(c3cc(-n4cccn4)ncn3)CC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is RCSFFYJQOGJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O.C2HF3O2/c1-13(26)15-11-24(22-21-15)10-14-3-7-23(8-4-14)16-9-17(19-12-18-16)25-6-2-5-20-25;3-2(4,5)1(6)7/h2,5-6,9,11-14,26H,3-4,7-8,10H2,1H3;(H,6,7).
What are the key properties of 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).