2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C21H17F3N6O — CID 50750207

IUPAC2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)
InChIKeyMTJCWZPTCSKXKK-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.00
Rot. Bonds4

About 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 50750207) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID50750207
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31)
InChIKeyMTJCWZPTCSKXKK-UHFFFAOYSA-N
XLogP4.00
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 50750207) is 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MTJCWZPTCSKXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-12-17(10-18(31)27-16-7-3-6-15(9-16)21(22,23)24)13(2)30-20(26-12)28-19(29-30)14-5-4-8-25-11-14/h3-9,11H,10H2,1-2H3,(H,27,31).
What are the key properties of 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50750207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).