2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone

C19H24F3N7O — CID 155385440

IUPAC2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1
InChIInChI=1S/C19H24F3N7O/c1-12-9-27(6-4-23-12)17(30)11-28-10-14(8-24-28)15-7-16(19(20,21)22)26-18(25-15)29-5-3-13(29)2/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyBMOKBABHLKQWTC-STQMWFEESA-N
MW423.44 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone

2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone (PubChem CID 155385440) has the molecular formula C19H24F3N7O and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
PubChem CID155385440
Molecular FormulaC19H24F3N7O
Molecular Weight423.44 g/mol
Exact Mass423.20
IUPAC Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1
InChIInChI=1S/C19H24F3N7O/c1-12-9-27(6-4-23-12)17(30)11-28-10-14(8-24-28)15-7-16(19(20,21)22)26-18(25-15)29-5-3-13(29)2/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyBMOKBABHLKQWTC-STQMWFEESA-N
XLogP1.78
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone (CID 155385440) is 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone is C[C@H]1CN(C(=O)Cn2cc(-c3cc(C(F)(F)F)nc(N4CC[C@@H]4C)n3)cn2)CCN1.
What is the InChIKey of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is BMOKBABHLKQWTC-STQMWFEESA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-12-9-27(6-4-23-12)17(30)11-28-10-14(8-24-28)15-7-16(19(20,21)22)26-18(25-15)29-5-3-13(29)2/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone?
2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 423.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(3S)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 155385440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).