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

C20H24F3N7O — CID 16670704

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C20H24F3N7O/c1-19(2,3)15-10-14(28(4)26-15)16(31)29-9-5-6-12(11-29)13-7-8-24-18-25-17(20(21,22)23)27-30(13)18/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyPCDQQYKQGFYAGA-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.19
Rot. Bonds2

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

(3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 16670704) has the molecular formula C20H24F3N7O and a molecular weight of 435.45 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID16670704
Molecular FormulaC20H24F3N7O
Molecular Weight435.45 g/mol
Exact Mass435.20
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C20H24F3N7O/c1-19(2,3)15-10-14(28(4)26-15)16(31)29-9-5-6-12(11-29)13-7-8-24-18-25-17(20(21,22)23)27-30(13)18/h7-8,10,12H,5-6,9,11H2,1-4H3
InChIKeyPCDQQYKQGFYAGA-UHFFFAOYSA-N
XLogP3.19
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 16670704) is (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is PCDQQYKQGFYAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O/c1-19(2,3)15-10-14(28(4)26-15)16(31)29-9-5-6-12(11-29)13-7-8-24-18-25-17(20(21,22)23)27-30(13)18/h7-8,10,12H,5-6,9,11H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 435.45 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 16670704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).