2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

C17H21F3N6 — CID 155385391

IUPAC2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N6/c1-11-4-7-25(11)16-23-14(8-15(24-16)17(18,19)20)12-9-22-26(10-12)13-2-5-21-6-3-13/h8-11,13,21H,2-7H2,1H3/t11-/m0/s1
InChIKeyINRNILCXHRZIOZ-NSHDSACASA-N
MW366.39 g/mol
LogP2.88
Rot. Bonds3

About 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 155385391) has the molecular formula C17H21F3N6 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID155385391
Molecular FormulaC17H21F3N6
Molecular Weight366.39 g/mol
Exact Mass366.18
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N6/c1-11-4-7-25(11)16-23-14(8-15(24-16)17(18,19)20)12-9-22-26(10-12)13-2-5-21-6-3-13/h8-11,13,21H,2-7H2,1H3/t11-/m0/s1
InChIKeyINRNILCXHRZIOZ-NSHDSACASA-N
XLogP2.88
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (CID 155385391) is 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is INRNILCXHRZIOZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H21F3N6/c1-11-4-7-25(11)16-23-14(8-15(24-16)17(18,19)20)12-9-22-26(10-12)13-2-5-21-6-3-13/h8-11,13,21H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 366.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 155385391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).