6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C23H23F3N10O — CID 54755513

IUPAC6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4c(C(F)(F)F)cccc43)n2)CC1)N1CCn2cnnc2C1
InChIInChI=1S/C23H23F3N10O/c24-23(25,26)16-2-1-3-17-20(16)32-33-36(17)18-8-9-27-22(30-18)29-15-6-4-14(5-7-15)21(37)34-10-11-35-13-28-31-19(35)12-34/h1-3,8-9,13-15H,4-7,10-12H2,(H,27,29,30)
InChIKeyUFKHEWVDTPWSHD-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.83
Rot. Bonds4

About 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 54755513) has the molecular formula C23H23F3N10O and a molecular weight of 512.50 g/mol. Its IUPAC name is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID54755513
Molecular FormulaC23H23F3N10O
Molecular Weight512.50 g/mol
Exact Mass512.20
IUPAC Name6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4c(C(F)(F)F)cccc43)n2)CC1)N1CCn2cnnc2C1
InChIInChI=1S/C23H23F3N10O/c24-23(25,26)16-2-1-3-17-20(16)32-33-36(17)18-8-9-27-22(30-18)29-15-6-4-14(5-7-15)21(37)34-10-11-35-13-28-31-19(35)12-34/h1-3,8-9,13-15H,4-7,10-12H2,(H,27,29,30)
InChIKeyUFKHEWVDTPWSHD-UHFFFAOYSA-N
XLogP2.83
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 54755513) is 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is O=C(C1CCC(Nc2nccc(-n3nnc4c(C(F)(F)F)cccc43)n2)CC1)N1CCn2cnnc2C1.
What is the InChIKey of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is UFKHEWVDTPWSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N10O/c24-23(25,26)16-2-1-3-17-20(16)32-33-36(17)18-8-9-27-22(30-18)29-15-6-4-14(5-7-15)21(37)34-10-11-35-13-28-31-19(35)12-34/h1-3,8-9,13-15H,4-7,10-12H2,(H,27,29,30).
What are the key properties of 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 512.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[4-[[4-[4-(trifluoromethyl)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 54755513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).