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

C18H19F3N6O2 — CID 155385396

IUPAC2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H19F3N6O2/c1-11-2-4-27(11)17-13(7-22)14(18(19,20)21)6-15(25-17)12-8-24-26(9-12)10-16(29)23-3-5-28/h6,8-9,11,28H,2-5,10H2,1H3,(H,23,29)/t11-/m0/s1
InChIKeyHKMHAQBXKINVKU-NSHDSACASA-N
MW408.38 g/mol
LogP1.54
Rot. Bonds6

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

2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 155385396) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID155385396
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H19F3N6O2/c1-11-2-4-27(11)17-13(7-22)14(18(19,20)21)6-15(25-17)12-8-24-26(9-12)10-16(29)23-3-5-28/h6,8-9,11,28H,2-5,10H2,1H3,(H,23,29)/t11-/m0/s1
InChIKeyHKMHAQBXKINVKU-NSHDSACASA-N
XLogP1.54
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Khk-IN-3
CID 155385439
US11124500, Example 19
CID 155385404
US11124500, Example 21
CID 155385417
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 12
CID 155385442
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

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-(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-(2-hydroxyethyl)acetamide (CID 155385396) is 2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(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-(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-(2-hydroxyethyl)acetamide is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCO)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-(2-hydroxyethyl)acetamide?
The InChIKey is HKMHAQBXKINVKU-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-11-2-4-27(11)17-13(7-22)14(18(19,20)21)6-15(25-17)12-8-24-26(9-12)10-16(29)23-3-5-28/h6,8-9,11,28H,2-5,10H2,1H3,(H,23,29)/t11-/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-(2-hydroxyethyl)acetamide?
2-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 408.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 155385396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).