3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide

C18H16F3N7OS — CID 55976453

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H16F3N7OS/c1-9-11(10(2)28-17(22-9)24-16(27-28)18(19,20)21)5-6-15(29)23-14-8-12(25-26-14)13-4-3-7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H2,23,25,26,29)
InChIKeyUXORFMSQFPATFJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.78
Rot. Bonds5

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide (PubChem CID 55976453) has the molecular formula C18H16F3N7OS and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
PubChem CID55976453
Molecular FormulaC18H16F3N7OS
Molecular Weight435.44 g/mol
Exact Mass435.11
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H16F3N7OS/c1-9-11(10(2)28-17(22-9)24-16(27-28)18(19,20)21)5-6-15(29)23-14-8-12(25-26-14)13-4-3-7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H2,23,25,26,29)
InChIKeyUXORFMSQFPATFJ-UHFFFAOYSA-N
XLogP3.78
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide (CID 55976453) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cc(-c2cccs2)[nH]n1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
The InChIKey is UXORFMSQFPATFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7OS/c1-9-11(10(2)28-17(22-9)24-16(27-28)18(19,20)21)5-6-15(29)23-14-8-12(25-26-14)13-4-3-7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H2,23,25,26,29).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide has a molecular weight of 435.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)propanamide is sourced from PubChem (CID 55976453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).