2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H21F3N6O — CID 155385383

IUPAC2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-11-17(29)10-27(11)18-14(7-23)15(19(20,21)22)6-16(26-18)12-8-25-28(9-12)13-2-4-24-5-3-13/h6,8-9,11,13,17,24,29H,2-5,10H2,1H3/t11-,17+/m0/s1
InChIKeySYTULTPYWMLMHI-APPDUMDISA-N
MW406.41 g/mol
LogP2.33
Rot. Bonds3

About 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385383) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385383
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H21F3N6O/c1-11-17(29)10-27(11)18-14(7-23)15(19(20,21)22)6-16(26-18)12-8-25-28(9-12)13-2-4-24-5-3-13/h6,8-9,11,13,17,24,29H,2-5,10H2,1H3/t11-,17+/m0/s1
InChIKeySYTULTPYWMLMHI-APPDUMDISA-N
XLogP2.33
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385383) is 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1[C@H](O)CN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SYTULTPYWMLMHI-APPDUMDISA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-11-17(29)10-27(11)18-14(7-23)15(19(20,21)22)6-16(26-18)12-8-25-28(9-12)13-2-4-24-5-3-13/h6,8-9,11,13,17,24,29H,2-5,10H2,1H3/t11-,17+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 406.41 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-6-(1-piperidin-4-ylpyrazol-4-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).