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

C16H20F3N7O2 — CID 44572138

IUPAC(2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1
InChIInChI=1S/C16H20F3N7O2/c17-16(18,19)15-22-12-9-24(6-7-26(12)23-15)13(27)4-3-11(21)14(28)25-5-1-2-10(25)8-20/h10-11H,1-7,9,21H2/t10-,11-/m0/s1
InChIKeyKUXNBUCQZYEEAI-QWRGUYRKSA-N
MW399.38 g/mol
LogP0.26
Rot. Bonds4

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

(2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile (PubChem CID 44572138) has the molecular formula C16H20F3N7O2 and a molecular weight of 399.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile
PubChem CID44572138
Molecular FormulaC16H20F3N7O2
Molecular Weight399.38 g/mol
Exact Mass399.16
IUPAC Name(2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1
InChIInChI=1S/C16H20F3N7O2/c17-16(18,19)15-22-12-9-24(6-7-26(12)23-15)13(27)4-3-11(21)14(28)25-5-1-2-10(25)8-20/h10-11H,1-7,9,21H2/t10-,11-/m0/s1
InChIKeyKUXNBUCQZYEEAI-QWRGUYRKSA-N
XLogP0.26
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile (CID 44572138) is (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2nc(C(F)(F)F)nc2C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is KUXNBUCQZYEEAI-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20F3N7O2/c17-16(18,19)15-22-12-9-24(6-7-26(12)23-15)13(27)4-3-11(21)14(28)25-5-1-2-10(25)8-20/h10-11H,1-7,9,21H2/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-5-oxo-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pentanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44572138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).