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

C16H16F3N5O — CID 155385419

IUPAC6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H16F3N5O/c1-10-2-3-24(10)15-12(7-20)13(16(17,18)19)6-14(22-15)11-8-21-23(9-11)4-5-25/h6,8-10,25H,2-5H2,1H3/t10-/m0/s1
InChIKeyXQLXRFDLUONQPN-JTQLQIEISA-N
MW351.33 g/mol
LogP2.43
Rot. Bonds4

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

6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385419) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385419
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H16F3N5O/c1-10-2-3-24(10)15-12(7-20)13(16(17,18)19)6-14(22-15)11-8-21-23(9-11)4-5-25/h6,8-10,25H,2-5H2,1H3/t10-/m0/s1
InChIKeyXQLXRFDLUONQPN-JTQLQIEISA-N
XLogP2.43
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
5-{5-[(1r,5s,6r)-3-(Oxetan-3-Yl)-3-Azabicyclo[3.1.0]hexan-6-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 90292702
{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
CID 155385461
3-(difluoromethyl)-5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 90292714
US11124500, Example 5
CID 155385396
US11124500, Example 19
CID 155385404
US11124500, Example 21
CID 155385417
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-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385419) is 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(CCO)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XQLXRFDLUONQPN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-10-2-3-24(10)15-12(7-20)13(16(17,18)19)6-14(22-15)11-8-21-23(9-11)4-5-25/h6,8-10,25H,2-5H2,1H3/t10-/m0/s1.
What are the key properties of 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 351.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).