4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine

C15H17F3N6 — CID 155385428

IUPAC4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6/c1-9-2-3-23(9)14-21-12(4-13(22-14)15(16,17)18)10-5-20-24(8-10)11-6-19-7-11/h4-5,8-9,11,19H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyCZQZDBQOEBDNLX-VIFPVBQESA-N
MW338.34 g/mol
LogP2.10
Rot. Bonds3

About 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine

4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 155385428) has the molecular formula C15H17F3N6 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID155385428
Molecular FormulaC15H17F3N6
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N6/c1-9-2-3-23(9)14-21-12(4-13(22-14)15(16,17)18)10-5-20-24(8-10)11-6-19-7-11/h4-5,8-9,11,19H,2-3,6-7H2,1H3/t9-/m0/s1
InChIKeyCZQZDBQOEBDNLX-VIFPVBQESA-N
XLogP2.10
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
CID 155432779
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
tert-butyl (2S)-2-methyl-4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 155402559
tert-butyl 3-[4-[2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 155385459
(E)-3-[4-fluoro-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enoic acid
CID 156549964
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 166068939
4-(1-ethylpyrazol-4-yl)-2-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 44821198
(2S)-2-methyl-1-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 175435524
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 44824519
[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid
CID 155385452
8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
CID 175480726
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 155385428) is 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine is C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is CZQZDBQOEBDNLX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N6/c1-9-2-3-23(9)14-21-12(4-13(22-14)15(16,17)18)10-5-20-24(8-10)11-6-19-7-11/h4-5,8-9,11,19H,2-3,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine?
4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 338.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 155385428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).