2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone

C19H27F3N6O2 — CID 168954048

IUPAC2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H27F3N6O2/c1-13-2-7-28(13)18-24-15(19(20,21)22)10-16(25-18)27-6-3-14(11-27)30-12-17(29)26-8-4-23-5-9-26/h10,13-14,23H,2-9,11-12H2,1H3/t13-,14-/m0/s1
InChIKeyQOQAWJHUJMDCBG-KBPBESRZSA-N
MW428.46 g/mol
LogP1.12
Rot. Bonds5

About 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone

2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954048) has the molecular formula C19H27F3N6O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954048
Molecular FormulaC19H27F3N6O2
Molecular Weight428.46 g/mol
Exact Mass428.21
IUPAC Name2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H27F3N6O2/c1-13-2-7-28(13)18-24-15(19(20,21)22)10-16(25-18)27-6-3-14(11-27)30-12-17(29)26-8-4-23-5-9-26/h10,13-14,23H,2-9,11-12H2,1H3/t13-,14-/m0/s1
InChIKeyQOQAWJHUJMDCBG-KBPBESRZSA-N
XLogP1.12
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954048) is 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is QOQAWJHUJMDCBG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27F3N6O2/c1-13-2-7-28(13)18-24-15(19(20,21)22)10-16(25-18)27-6-3-14(11-27)30-12-17(29)26-8-4-23-5-9-26/h10,13-14,23H,2-9,11-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 428.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).