[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate

C20H20ClF2N5O4 — CID 122684630

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate
SMILESNC(=O)[C@@H](NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF2N5O4/c21-13-5-3-12(4-6-13)15(16(24)29)27-19(30)32-14-7-25-17(28-9-20(22,23)10-28)18(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1
InChIKeyFLHJBFJNISDIJB-HNNXBMFYSA-N
MW467.86 g/mol
LogP2.69
Rot. Bonds8

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate (PubChem CID 122684630) has the molecular formula C20H20ClF2N5O4 and a molecular weight of 467.86 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate
PubChem CID122684630
Molecular FormulaC20H20ClF2N5O4
Molecular Weight467.86 g/mol
Exact Mass467.12
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate
SMILESNC(=O)[C@@H](NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClF2N5O4/c21-13-5-3-12(4-6-13)15(16(24)29)27-19(30)32-14-7-25-17(28-9-20(22,23)10-28)18(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1
InChIKeyFLHJBFJNISDIJB-HNNXBMFYSA-N
XLogP2.69
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 52.69
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-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate (CID 122684630) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate is NC(=O)[C@@H](NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccc(Cl)cc1.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate?
The InChIKey is FLHJBFJNISDIJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O4/c21-13-5-3-12(4-6-13)15(16(24)29)27-19(30)32-14-7-25-17(28-9-20(22,23)10-28)18(26-14)31-8-11-1-2-11/h3-7,11,15H,1-2,8-10H2,(H2,24,29)(H,27,30)/t15-/m0/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate has a molecular weight of 467.86 g/mol, XLogP of 2.69, 8 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-[(1S)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 122684630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).