[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate

C21H23F2N5O4 — CID 122684652

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H23F2N5O4/c22-21(23)11-28(12-21)18-19(31-10-14-6-7-14)27-16(9-25-18)32-20(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1
InChIKeyOHUASNFDXFZSPL-HNNXBMFYSA-N
MW447.44 g/mol
LogP1.91
Rot. Bonds9

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 122684652) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID122684652
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C21H23F2N5O4/c22-21(23)11-28(12-21)18-19(31-10-14-6-7-14)27-16(9-25-18)32-20(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1
InChIKeyOHUASNFDXFZSPL-HNNXBMFYSA-N
XLogP1.91
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate (CID 122684652) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate is NC(=O)[C@H](Cc1ccccc1)NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OHUASNFDXFZSPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c22-21(23)11-28(12-21)18-19(31-10-14-6-7-14)27-16(9-25-18)32-20(30)26-15(17(24)29)8-13-4-2-1-3-5-13/h1-5,9,14-15H,6-8,10-12H2,(H2,24,29)(H,26,30)/t15-/m0/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 447.44 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 122684652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).