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

C21H25F3N6O — CID 155385408

IUPAC6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(CCO)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H25F3N6O/c1-14-2-7-29(14)20-17(11-25)18(21(22,23)24)10-19(27-20)15-12-26-30(13-15)16-3-5-28(6-4-16)8-9-31/h10,12-14,16,31H,2-9H2,1H3/t14-/m0/s1
InChIKeyGRLCTYXHGPVHAY-AWEZNQCLSA-N
MW434.47 g/mol
LogP3.06
Rot. Bonds5

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

6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385408) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385408
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(CCO)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H25F3N6O/c1-14-2-7-29(14)20-17(11-25)18(21(22,23)24)10-19(27-20)15-12-26-30(13-15)16-3-5-28(6-4-16)8-9-31/h10,12-14,16,31H,2-9H2,1H3/t14-/m0/s1
InChIKeyGRLCTYXHGPVHAY-AWEZNQCLSA-N
XLogP3.06
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385408) is 6-[1-[1-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCN(CCO)CC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GRLCTYXHGPVHAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-14-2-7-29(14)20-17(11-25)18(21(22,23)24)10-19(27-20)15-12-26-30(13-15)16-3-5-28(6-4-16)8-9-31/h10,12-14,16,31H,2-9H2,1H3/t14-/m0/s1.
What are the key properties of 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 434.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).