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

C21H24F3N7O — CID 155385432

IUPAC2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H24F3N7O/c1-14-3-4-31(14)20-16(10-25)17(21(22,23)24)9-18(27-20)15-11-26-30(12-15)13-19(32)29-7-5-28(2)6-8-29/h9,11-12,14H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyKFBFVOHAXJMGQZ-AWEZNQCLSA-N
MW447.47 g/mol
LogP2.21
Rot. Bonds4

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

2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385432) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385432
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H24F3N7O/c1-14-3-4-31(14)20-16(10-25)17(21(22,23)24)9-18(27-20)15-11-26-30(12-15)13-19(32)29-7-5-28(2)6-8-29/h9,11-12,14H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyKFBFVOHAXJMGQZ-AWEZNQCLSA-N
XLogP2.21
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

Khk-IN-3
CID 155385439
5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-(pyridin-4-yl)-1H-pyrrole-2-carbonitrile
CID 10476287
1-[(1R,5S)-6-[5-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-propan-2-ylpyrazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 90292697
US11124500, Example 5
CID 155385396
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 8
CID 155385433
US11124500, Example 12
CID 155385442

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385432) is 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCN(C)CC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KFBFVOHAXJMGQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-14-3-4-31(14)20-16(10-25)17(21(22,23)24)9-18(27-20)15-11-26-30(12-15)13-19(32)29-7-5-28(2)6-8-29/h9,11-12,14H,3-8,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-6-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).