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

C18H23F2N5O4 — CID 122684595

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

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 122684595) has the molecular formula C18H23F2N5O4 and a molecular weight of 411.41 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 122684595
• Molecular Formula: C18H23F2N5O4
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.17
• IUPAC Name: [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate
• SMILES: NC(=O)[C@H](CC1CC1)NC(=O)Oc1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
• InChI: InChI=1S/C18H23F2N5O4/c19-18(20)8-25(9-18)15-16(28-7-11-3-4-11)24-13(6-22-15)29-17(27)23-12(14(21)26)5-10-1-2-10/h6,10-12H,1-5,7-9H2,(H2,21,26)(H,23,27)/t12-/m0/s1
• InChIKey: WRZSXOPWZBEVRA-LBPRGKRZSA-N
• XLogP: 1.46
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate (CID 122684595) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate is NC(=O)[C@H](CC1CC1)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-3-cyclopropyl-1-oxopropan-2-yl]carbamate?

The InChIKey is WRZSXOPWZBEVRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N5O4/c19-18(20)8-25(9-18)15-16(28-7-11-3-4-11)24-13(6-22-15)29-17(27)23-12(14(21)26)5-10-1-2-10/h6,10-12H,1-5,7-9H2,(H2,21,26)(H,23,27)/t12-/m0/s1.

What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate?

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl] N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 411.41 g/mol, XLogP of 1.46, 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-3-cyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122684595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).