2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

C20H23F3N6O3 — CID 155385417

IUPAC2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N(CCO)CCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H23F3N6O3/c1-13-2-3-29(13)19-15(9-24)16(20(21,22)23)8-17(26-19)14-10-25-28(11-14)12-18(32)27(4-6-30)5-7-31/h8,10-11,13,30-31H,2-7,12H2,1H3/t13-/m0/s1
InChIKeyZLHPIMJTCUBOAL-ZDUSSCGKSA-N
MW452.44 g/mol
LogP1.25
Rot. Bonds8

About 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 155385417) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
PubChem CID155385417
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N(CCO)CCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H23F3N6O3/c1-13-2-3-29(13)19-15(9-24)16(20(21,22)23)8-17(26-19)14-10-25-28(11-14)12-18(32)27(4-6-30)5-7-31/h8,10-11,13,30-31H,2-7,12H2,1H3/t13-/m0/s1
InChIKeyZLHPIMJTCUBOAL-ZDUSSCGKSA-N
XLogP1.25
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

US11124500, Example 5
CID 155385396
US11124500, Example 19
CID 155385404
6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385419
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
US11124500, Example 26
CID 155385443
US11124500, Example 23
CID 155385447
6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 155385450
US11124500, Example 7
CID 155385383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (CID 155385417) is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N(CCO)CCO)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The InChIKey is ZLHPIMJTCUBOAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c1-13-2-3-29(13)19-15(9-24)16(20(21,22)23)8-17(26-19)14-10-25-28(11-14)12-18(32)27(4-6-30)5-7-31/h8,10-11,13,30-31H,2-7,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 452.44 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 155385417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).