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

C21H23F3N6O — CID 155385404

IUPAC6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIInChI=1S/C21H23F3N6O/c1-13-3-8-29(13)20-17(10-25)18(21(22,23)24)9-19(27-20)15-11-26-30(12-15)16-4-6-28(7-5-16)14(2)31/h9,11-13,16H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyISXZBRUTDXORGV-ZDUSSCGKSA-N
MW432.45 g/mol
LogP3.62
Rot. Bonds3

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

6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385404) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385404
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIInChI=1S/C21H23F3N6O/c1-13-3-8-29(13)20-17(10-25)18(21(22,23)24)9-19(27-20)15-11-26-30(12-15)16-4-6-28(7-5-16)14(2)31/h9,11-13,16H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyISXZBRUTDXORGV-ZDUSSCGKSA-N
XLogP3.62
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Khk-IN-3
CID 155385439
5-{5-[1-(Oxetan-3-Yl)piperidin-4-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 78318990
1-[(1R,5S)-6-[5-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-propan-2-ylpyrazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 90292697
N-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 145953848
US11124500, Example 5
CID 155385396
US11124500, Example 21
CID 155385417
6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385419
US11124500, Example 18
CID 155385424
US11124500, Example 22
CID 155385426
6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385431
US11124500, Example 20
CID 155385432
US11124500, Example 8
CID 155385433

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385404) is 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(=O)N1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1.
What is the InChIKey of 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ISXZBRUTDXORGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-13-3-8-29(13)20-17(10-25)18(21(22,23)24)9-19(27-20)15-11-26-30(12-15)16-4-6-28(7-5-16)14(2)31/h9,11-13,16H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 432.45 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).