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

C18H25F3N7O2+ — CID 91935346

IUPAC[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium
SMILESCC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H24F3N7O2/c1-17(2,14(23)15(30)27-5-3-4-11(27)9-22)8-13(29)26-6-7-28-12(10-26)24-16(25-28)18(19,20)21/h11,14H,3-8,10,23H2,1-2H3/p+1/t11-,14+/m0/s1
InChIKeyMSPNDOMTQAOOGA-SMDDNHRTSA-O
MW428.44 g/mol
LogP0.18
Rot. Bonds4

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

[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium (PubChem CID 91935346) has the molecular formula C18H25F3N7O2+ and a molecular weight of 428.44 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium
PubChem CID91935346
Molecular FormulaC18H25F3N7O2+
Molecular Weight428.44 g/mol
Exact Mass428.20
IUPAC Name[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium
SMILESCC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H24F3N7O2/c1-17(2,14(23)15(30)27-5-3-4-11(27)9-22)8-13(29)26-6-7-28-12(10-26)24-16(25-28)18(19,20)21/h11,14H,3-8,10,23H2,1-2H3/p+1/t11-,14+/m0/s1
InChIKeyMSPNDOMTQAOOGA-SMDDNHRTSA-O
XLogP0.18
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium?
The IUPAC name of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium (CID 91935346) is [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium is CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium?
The InChIKey is MSPNDOMTQAOOGA-SMDDNHRTSA-O. The full InChI is InChI=1S/C18H24F3N7O2/c1-17(2,14(23)15(30)27-5-3-4-11(27)9-22)8-13(29)26-6-7-28-12(10-26)24-16(25-28)18(19,20)21/h11,14H,3-8,10,23H2,1-2H3/p+1/t11-,14+/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium?
[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium has a molecular weight of 428.44 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3,3-dimethyl-1,5-dioxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentan-2-yl]azanium is sourced from PubChem (CID 91935346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).