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

C14H12F3N5 — CID 155385458

IUPAC2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H12F3N5/c1-8-2-3-22(8)13-10(5-18)11(14(15,16)17)4-12(21-13)9-6-19-20-7-9/h4,6-8H,2-3H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyHOBMXNSHZYRGAC-QMMMGPOBSA-N
MW307.28 g/mol
LogP2.96
Rot. Bonds2

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

2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385458) has the molecular formula C14H12F3N5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385458
Molecular FormulaC14H12F3N5
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H12F3N5/c1-8-2-3-22(8)13-10(5-18)11(14(15,16)17)4-12(21-13)9-6-19-20-7-9/h4,6-8H,2-3H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyHOBMXNSHZYRGAC-QMMMGPOBSA-N
XLogP2.96
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385458) is 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cn[nH]c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HOBMXNSHZYRGAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12F3N5/c1-8-2-3-22(8)13-10(5-18)11(14(15,16)17)4-12(21-13)9-6-19-20-7-9/h4,6-8H,2-3H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 307.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-6-(1H-pyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).