[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone

C18H17F4N7O — CID 129152940

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1nccc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)n1
InChIInChI=1S/C18H17F4N7O/c1-9-15-12(29(27-26-15)13-4-7-23-10(2)25-13)5-8-28(9)17(30)11-3-6-24-16(14(11)19)18(20,21)22/h3-4,6-7,9,26-27H,5,8H2,1-2H3
InChIKeyZKNTXZIHFHDKOE-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.31
Rot. Bonds2

About [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 129152940) has the molecular formula C18H17F4N7O and a molecular weight of 423.37 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID129152940
Molecular FormulaC18H17F4N7O
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESCc1nccc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)n1
InChIInChI=1S/C18H17F4N7O/c1-9-15-12(29(27-26-15)13-4-7-23-10(2)25-13)5-8-28(9)17(30)11-3-6-24-16(14(11)19)18(20,21)22/h3-4,6-7,9,26-27H,5,8H2,1-2H3
InChIKeyZKNTXZIHFHDKOE-UHFFFAOYSA-N
XLogP2.31
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]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 [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 129152940) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone is Cc1nccc(N2NNC3=C2CCN(C(=O)c2ccnc(C(F)(F)F)c2F)C3C)n1.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is ZKNTXZIHFHDKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O/c1-9-15-12(29(27-26-15)13-4-7-23-10(2)25-13)5-8-28(9)17(30)11-3-6-24-16(14(11)19)18(20,21)22/h3-4,6-7,9,26-27H,5,8H2,1-2H3.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 423.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[4-methyl-1-(2-methylpyrimidin-4-yl)-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 129152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).