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

C17H18F3N5O2 — CID 155385464

IUPAC6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(O)CO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H18F3N5O2/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(23-16)11-6-22-24(7-11)8-12(27)9-26/h4,6-7,10,12,26-27H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyXVQYJNLYUFGIDG-NUHJPDEHSA-N
MW381.36 g/mol
LogP1.79
Rot. Bonds5

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

6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385464) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385464
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(O)CO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H18F3N5O2/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(23-16)11-6-22-24(7-11)8-12(27)9-26/h4,6-7,10,12,26-27H,2-3,8-9H2,1H3/t10-,12?/m0/s1
InChIKeyXVQYJNLYUFGIDG-NUHJPDEHSA-N
XLogP1.79
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385464) is 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(CC(O)CO)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XVQYJNLYUFGIDG-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-10-2-3-25(10)16-13(5-21)14(17(18,19)20)4-15(23-16)11-6-22-24(7-11)8-12(27)9-26/h4,6-7,10,12,26-27H,2-3,8-9H2,1H3/t10-,12?/m0/s1.
What are the key properties of 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 381.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).