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

C20H23F3N6 — CID 155385433

IUPAC2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H23F3N6/c1-13-3-8-28(13)19-16(10-24)17(20(21,22)23)9-18(26-19)14-11-25-29(12-14)15-4-6-27(2)7-5-15/h9,11-13,15H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyAXDATWGHJQHOFM-ZDUSSCGKSA-N
MW404.44 g/mol
LogP3.70
Rot. Bonds3

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

2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385433) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385433
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H23F3N6/c1-13-3-8-28(13)19-16(10-24)17(20(21,22)23)9-18(26-19)14-11-25-29(12-14)15-4-6-27(2)7-5-15/h9,11-13,15H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyAXDATWGHJQHOFM-ZDUSSCGKSA-N
XLogP3.70
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385433) is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AXDATWGHJQHOFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23F3N6/c1-13-3-8-28(13)19-16(10-24)17(20(21,22)23)9-18(26-19)14-11-25-29(12-14)15-4-6-27(2)7-5-15/h9,11-13,15H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 404.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).