(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C18H20F3N7O3 — CID 46916386

IUPAC(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)17-25-24-13-9-26(4-5-28(13)17)14(29)7-10-6-12(23-15(10)30)16(31)27-3-1-2-11(27)8-22/h10-12H,1-7,9H2,(H,23,30)/t10-,11-,12-/m0/s1
InChIKeyKITTXCKZJBJAGL-SRVKXCTJSA-N
MW439.40 g/mol
LogP0.05
Rot. Bonds3

About (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46916386) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46916386
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)17-25-24-13-9-26(4-5-28(13)17)14(29)7-10-6-12(23-15(10)30)16(31)27-3-1-2-11(27)8-22/h10-12H,1-7,9H2,(H,23,30)/t10-,11-,12-/m0/s1
InChIKeyKITTXCKZJBJAGL-SRVKXCTJSA-N
XLogP0.05
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46916386) is (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KITTXCKZJBJAGL-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H20F3N7O3/c19-18(20,21)17-25-24-13-9-26(4-5-28(13)17)14(29)7-10-6-12(23-15(10)30)16(31)27-3-1-2-11(27)8-22/h10-12H,1-7,9H2,(H,23,30)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 439.40 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-5-oxo-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46916386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).