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

C18H17F3N6 — CID 150067603

IUPACN-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CC(n2cc(Nc3nccc(-c4cccc(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C18H17F3N6/c1-26-10-15(11-26)27-9-14(8-23-27)24-17-22-6-5-16(25-17)12-3-2-4-13(7-12)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,24,25)
InChIKeyDOPFTFVWUPYVJH-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.59
Rot. Bonds4

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

N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 150067603) has the molecular formula C18H17F3N6 and a molecular weight of 374.37 g/mol. Its IUPAC name is N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID150067603
Molecular FormulaC18H17F3N6
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC NameN-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCN1CC(n2cc(Nc3nccc(-c4cccc(C(F)(F)F)c4)n3)cn2)C1
InChIInChI=1S/C18H17F3N6/c1-26-10-15(11-26)27-9-14(8-23-27)24-17-22-6-5-16(25-17)12-3-2-4-13(7-12)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,24,25)
InChIKeyDOPFTFVWUPYVJH-UHFFFAOYSA-N
XLogP3.59
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 150067603) is N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CN1CC(n2cc(Nc3nccc(-c4cccc(C(F)(F)F)c4)n3)cn2)C1.
What is the InChIKey of N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is DOPFTFVWUPYVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6/c1-26-10-15(11-26)27-9-14(8-23-27)24-17-22-6-5-16(25-17)12-3-2-4-13(7-12)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,24,25).
What are the key properties of N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 374.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 150067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).