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

C19H21F3N6O — CID 155385449

IUPAC6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3O)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-11-3-5-27(11)18-13(7-23)14(19(20,21)22)6-15(26-18)12-8-25-28(10-12)16-2-4-24-9-17(16)29/h6,8,10-11,16-17,24,29H,2-5,9H2,1H3/t11-,16?,17?/m0/s1
InChIKeyBTRMHMJCYJGPJZ-OSSATUEASA-N
MW406.41 g/mol
LogP2.33
Rot. Bonds3

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

6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385449) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385449
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3O)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-11-3-5-27(11)18-13(7-23)14(19(20,21)22)6-15(26-18)12-8-25-28(10-12)16-2-4-24-9-17(16)29/h6,8,10-11,16-17,24,29H,2-5,9H2,1H3/t11-,16?,17?/m0/s1
InChIKeyBTRMHMJCYJGPJZ-OSSATUEASA-N
XLogP2.33
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-{5-[1-(Oxetan-3-Yl)piperidin-4-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 78318990
2-[[1-Cyclopentyl-5-[1-(Oxetan-3-Yl)piperidin-4-Yl]pyrazol-3-Yl]amino]pyridine-4-Carbonitrile
CID 91936970
{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
CID 155385461
US11124500, Example 5
CID 155385396
US11124500, Example 19
CID 155385404
[(2R)-1-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl]methanol
CID 155385415
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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385449) is 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3O)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is BTRMHMJCYJGPJZ-OSSATUEASA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-11-3-5-27(11)18-13(7-23)14(19(20,21)22)6-15(26-18)12-8-25-28(10-12)16-2-4-24-9-17(16)29/h6,8,10-11,16-17,24,29H,2-5,9H2,1H3/t11-,16?,17?/m0/s1.
What are the key properties of 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 406.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-hydroxypiperidin-4-yl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).