5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C17H15F5N6 — CID 146369790

IUPAC5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)c1cc([C@H]2CCCN(c3cccc(C(F)(F)F)n3)C2)n2ncnc2n1
InChIInChI=1S/C17H15F5N6/c18-15(19)11-7-12(28-16(25-11)23-9-24-28)10-3-2-6-27(8-10)14-5-1-4-13(26-14)17(20,21)22/h1,4-5,7,9-10,15H,2-3,6,8H2/t10-/m0/s1
InChIKeyCWDAXUUJRKTKIX-JTQLQIEISA-N
MW398.34 g/mol
LogP3.86
Rot. Bonds3

About 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 146369790) has the molecular formula C17H15F5N6 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID146369790
Molecular FormulaC17H15F5N6
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Name5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)c1cc([C@H]2CCCN(c3cccc(C(F)(F)F)n3)C2)n2ncnc2n1
InChIInChI=1S/C17H15F5N6/c18-15(19)11-7-12(28-16(25-11)23-9-24-28)10-3-2-6-27(8-10)14-5-1-4-13(26-14)17(20,21)22/h1,4-5,7,9-10,15H,2-3,6,8H2/t10-/m0/s1
InChIKeyCWDAXUUJRKTKIX-JTQLQIEISA-N
XLogP3.86
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 146369759
2-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 146369758
5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
2-(3-bromopiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 80672529
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(5,6-dimethyl-3-pyridinyl)methanone
CID 142340945
5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 153452872
2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
CID 147383728
5-methyl-7-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118471548
5-(trifluoromethyl)-7-[3-[(3R)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]pyrazol-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 98362552
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
CID 146369808
5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397759
2-morpholin-4-yl-N-[1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]pyrimidin-4-amine
CID 172902096

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 146369790) is 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)c1cc([C@H]2CCCN(c3cccc(C(F)(F)F)n3)C2)n2ncnc2n1.
What is the InChIKey of 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CWDAXUUJRKTKIX-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F5N6/c18-15(19)11-7-12(28-16(25-11)23-9-24-28)10-3-2-6-27(8-10)14-5-1-4-13(26-14)17(20,21)22/h1,4-5,7,9-10,15H,2-3,6,8H2/t10-/m0/s1.
What are the key properties of 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 398.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[(3S)-1-[6-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 146369790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).