2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C19H23F3N8O3 — CID 154891316

IUPAC2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8O.C2HF3O2/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24;3-2(4,5)1(6)7/h8-12,15,26H,2-7H2,1H3;(H,6,7)
InChIKeyXTPQTBRBTNKGJC-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154891316) has the molecular formula C19H23F3N8O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154891316
Molecular FormulaC19H23F3N8O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Name2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N8O.C2HF3O2/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24;3-2(4,5)1(6)7/h8-12,15,26H,2-7H2,1H3;(H,6,7)
InChIKeyXTPQTBRBTNKGJC-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol trifluoroacetate (salt)
CID 31193171
2-[1-[[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888359
2-[1-[[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889264
[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
1-[1-[[1-(6-Pyrazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890037
2-[1-[1-[4-(Methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154890957
2-[1-[1-[(5,7-Dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154925216
2-[1-[[1-[4-(Dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 171686928
2-(1-{1-[6-(4-methyl-1H-pyrazol-1-yl)-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 29068901
3-(1-{1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol
CID 46984269
2-[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol
CID 46993611

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is XTPQTBRBTNKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O.C2HF3O2/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24;3-2(4,5)1(6)7/h8-12,15,26H,2-7H2,1H3;(H,6,7).
What are the key properties of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).