(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C18H20F3N7O — CID 110242505

IUPAC(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2CCCC(c3ccnc4nc(C(F)(F)F)nn34)C2)c1C
InChIInChI=1S/C18H20F3N7O/c1-3-27-11(2)13(9-23-27)15(29)26-8-4-5-12(10-26)14-6-7-22-17-24-16(18(19,20)21)25-28(14)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyVOGFPHGXXGAMGO-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.69
Rot. Bonds3

About (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 110242505) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID110242505
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCn1ncc(C(=O)N2CCCC(c3ccnc4nc(C(F)(F)F)nn34)C2)c1C
InChIInChI=1S/C18H20F3N7O/c1-3-27-11(2)13(9-23-27)15(29)26-8-4-5-12(10-26)14-6-7-22-17-24-16(18(19,20)21)25-28(14)17/h6-7,9,12H,3-5,8,10H2,1-2H3
InChIKeyVOGFPHGXXGAMGO-UHFFFAOYSA-N
XLogP2.69
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 110242505) is (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is CCn1ncc(C(=O)N2CCCC(c3ccnc4nc(C(F)(F)F)nn34)C2)c1C.
What is the InChIKey of (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is VOGFPHGXXGAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-3-27-11(2)13(9-23-27)15(29)26-8-4-5-12(10-26)14-6-7-22-17-24-16(18(19,20)21)25-28(14)17/h6-7,9,12H,3-5,8,10H2,1-2H3.
What are the key properties of (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 407.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).