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

C19H20F3N5O — CID 155385443

IUPAC2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H20F3N5O/c1-12-2-5-26(12)18-15(9-23)16(19(20,21)22)8-17(25-18)13-10-24-27(11-13)14-3-6-28-7-4-14/h8,10-12,14H,2-7H2,1H3/t12-/m0/s1
InChIKeyKUXLUIMRQROHFE-LBPRGKRZSA-N
MW391.40 g/mol
LogP3.79
Rot. Bonds3

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

2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385443) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385443
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H20F3N5O/c1-12-2-5-26(12)18-15(9-23)16(19(20,21)22)8-17(25-18)13-10-24-27(11-13)14-3-6-28-7-4-14/h8,10-12,14H,2-7H2,1H3/t12-/m0/s1
InChIKeyKUXLUIMRQROHFE-LBPRGKRZSA-N
XLogP3.79
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385443) is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCOCC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KUXLUIMRQROHFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-12-2-5-26(12)18-15(9-23)16(19(20,21)22)8-17(25-18)13-10-24-27(11-13)14-3-6-28-7-4-14/h8,10-12,14H,2-7H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 391.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).