[(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium

C17H23F3N7O2+ — CID 91935343

About [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium

[(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium (PubChem CID 91935343) has the molecular formula C17H23F3N7O2+ and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium
• PubChem CID: 91935343
• Molecular Formula: C17H23F3N7O2+
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.19
• IUPAC Name: [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium
• SMILES: C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C17H22F3N7O2/c1-10(14(22)15(29)26-4-2-3-11(26)8-21)7-13(28)25-5-6-27-12(9-25)23-24-16(27)17(18,19)20/h10-11,14H,2-7,9,22H2,1H3/p+1/t10-,11+,14+/m1/s1
• InChIKey: OHOIJLBZGUWNQR-SUNKGSAMSA-O
• XLogP: -0.21
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium?

The IUPAC name of [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium (CID 91935343) is [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium.

What is the SMILES notation for [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium?

The canonical SMILES for [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium is C[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium?

The InChIKey is OHOIJLBZGUWNQR-SUNKGSAMSA-O. The full InChI is InChI=1S/C17H22F3N7O2/c1-10(14(22)15(29)26-4-2-3-11(26)8-21)7-13(28)25-5-6-27-12(9-25)23-24-16(27)17(18,19)20/h10-11,14H,2-7,9,22H2,1H3/p+1/t10-,11+,14+/m1/s1.

What are the key properties of [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium?

[(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium has a molecular weight of 414.41 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-methyl-1,5-dioxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-yl]azanium is sourced from PubChem (CID 91935343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).