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

C17H17F3N6 — CID 155385431

IUPAC6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H17F3N6/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(24-16)11-6-23-26(9-11)12-7-22-8-12/h4,6,9-10,12,22H,2-3,7-8H2,1H3/t10-/m0/s1
InChIKeyQCSQJXKRLLJWFD-JTQLQIEISA-N
MW362.36 g/mol
LogP2.58
Rot. Bonds3

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

6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385431) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385431
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H17F3N6/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(24-16)11-6-23-26(9-11)12-7-22-8-12/h4,6,9-10,12,22H,2-3,7-8H2,1H3/t10-/m0/s1
InChIKeyQCSQJXKRLLJWFD-JTQLQIEISA-N
XLogP2.58
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385431) is 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is QCSQJXKRLLJWFD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F3N6/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(24-16)11-6-23-26(9-11)12-7-22-8-12/h4,6,9-10,12,22H,2-3,7-8H2,1H3/t10-/m0/s1.
What are the key properties of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 362.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).