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

C21H17F3N6OS — CID 2820666

IUPAC2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2ncc(-c3ccnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3)c(C)n2n1
InChIInChI=1S/C21H17F3N6OS/c1-12-8-18-26-10-16(13(2)30(18)29-12)17-6-7-25-20(28-17)32-11-19(31)27-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,27,31)
InChIKeyNUJJIOSSCOYNMY-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.55
Rot. Bonds5

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

2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2820666) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2820666
Molecular FormulaC21H17F3N6OS
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc2ncc(-c3ccnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3)c(C)n2n1
InChIInChI=1S/C21H17F3N6OS/c1-12-8-18-26-10-16(13(2)30(18)29-12)17-6-7-25-20(28-17)32-11-19(31)27-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,27,31)
InChIKeyNUJJIOSSCOYNMY-UHFFFAOYSA-N
XLogP4.55
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21232399
2-[(1-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4530212
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 45498547
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 20863134
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2982579
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
N-(3,5-dimethylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026438
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1156943
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2820666) is 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1cc2ncc(-c3ccnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3)c(C)n2n1.
What is the InChIKey of 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NUJJIOSSCOYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-12-8-18-26-10-16(13(2)30(18)29-12)17-6-7-25-20(28-17)32-11-19(31)27-15-5-3-4-14(9-15)21(22,23)24/h3-10H,11H2,1-2H3,(H,27,31).
What are the key properties of 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2820666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).