N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C20H17F3N4O2S — CID 18274099

IUPACN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)n1
InChIInChI=1S/C20H17F3N4O2S/c1-12-9-13(2)26-19(25-12)30-16-6-4-15(5-7-16)27-18(28)14-3-8-17(24-10-14)29-11-20(21,22)23/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyVBDAUIZNNYGZHF-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.83
Rot. Bonds6

About N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 18274099) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID18274099
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC NameN-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)n1
InChIInChI=1S/C20H17F3N4O2S/c1-12-9-13(2)26-19(25-12)30-16-6-4-15(5-7-16)27-18(28)14-3-8-17(24-10-14)29-11-20(21,22)23/h3-10H,11H2,1-2H3,(H,27,28)
InChIKeyVBDAUIZNNYGZHF-UHFFFAOYSA-N
XLogP4.83
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide 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 N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 18274099) is N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is Cc1cc(C)nc(Sc2ccc(NC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is VBDAUIZNNYGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-12-9-13(2)26-19(25-12)30-16-6-4-15(5-7-16)27-18(28)14-3-8-17(24-10-14)29-11-20(21,22)23/h3-10H,11H2,1-2H3,(H,27,28).
What are the key properties of N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 18274099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).