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

C19H24F3N7O — CID 155385392

IUPAC2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CNCCN1C(=O)Cn1cc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cn1
InChIInChI=1S/C19H24F3N7O/c1-12-3-5-29(12)18-25-15(7-16(26-18)19(20,21)22)14-9-24-27(10-14)11-17(30)28-6-4-23-8-13(28)2/h7,9-10,12-13,23H,3-6,8,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDPIAHCRTJNEWNS-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-[(2S)-2-methylpiperazin-1-yl]ethanone

2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-methylpiperazin-1-yl]ethanone (PubChem CID 155385392) 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-[(2S)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-methylpiperazin-1-yl]ethanone
PubChem CID155385392
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-[(2S)-2-methylpiperazin-1-yl]ethanone
SMILESC[C@H]1CNCCN1C(=O)Cn1cc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cn1
InChIInChI=1S/C19H24F3N7O/c1-12-3-5-29(12)18-25-15(7-16(26-18)19(20,21)22)14-9-24-27(10-14)11-17(30)28-6-4-23-8-13(28)2/h7,9-10,12-13,23H,3-6,8,11H2,1-2H3/t12-,13-/m0/s1
InChIKeyDPIAHCRTJNEWNS-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

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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-[(2S)-2-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-[(2S)-2-methylpiperazin-1-yl]ethanone (CID 155385392) is 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-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-[(2S)-2-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-[(2S)-2-methylpiperazin-1-yl]ethanone is C[C@H]1CNCCN1C(=O)Cn1cc(-c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)cn1.
What is the InChIKey of 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is DPIAHCRTJNEWNS-STQMWFEESA-N. The full InChI is InChI=1S/C19H24F3N7O/c1-12-3-5-29(12)18-25-15(7-16(26-18)19(20,21)22)14-9-24-27(10-14)11-17(30)28-6-4-23-8-13(28)2/h7,9-10,12-13,23H,3-6,8,11H2,1-2H3/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-[(2S)-2-methylpiperazin-1-yl]ethanone?
2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-1-[(2S)-2-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-[(2S)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 155385392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).