N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C20H21F3N6O2S2 — CID 168889388

IUPACN-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)n2)C1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-7-12(8-28)29-9-15(17(27-29)11-3-4-11)25-19-24-6-14(20(21,22)23)18(26-19)16-5-13(10-32-16)33(2,30)31/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25,26)
InChIKeyVJDCGBTWQRIKMR-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.93
Rot. Bonds6

About N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889388) has the molecular formula C20H21F3N6O2S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889388
Molecular FormulaC20H21F3N6O2S2
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC NameN-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)n2)C1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-7-12(8-28)29-9-15(17(27-29)11-3-4-11)25-19-24-6-14(20(21,22)23)18(26-19)16-5-13(10-32-16)33(2,30)31/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25,26)
InChIKeyVJDCGBTWQRIKMR-UHFFFAOYSA-N
XLogP3.93
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine 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-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889388) is N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CC(n2cc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)n2)C1.
What is the InChIKey of N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VJDCGBTWQRIKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S2/c1-28-7-12(8-28)29-9-15(17(27-29)11-3-4-11)25-19-24-6-14(20(21,22)23)18(26-19)16-5-13(10-32-16)33(2,30)31/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,24,25,26).
What are the key properties of N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 498.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).