(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide

C12H15F5N6O2 — CID 87891364

IUPAC(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide
SMILESNC(=O)CC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C12H15F5N6O2/c13-11(14,12(15,16)17)10-21-20-8-5-22(3-4-23(8)10)9(25)6(18)1-2-7(19)24/h6H,1-5,18H2,(H2,19,24)/t6-/m0/s1
InChIKeyPGHDRXZBSMGZFR-LURJTMIESA-N
MW370.28 g/mol
LogP-0.13
Rot. Bonds5

About (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide

(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide (PubChem CID 87891364) has the molecular formula C12H15F5N6O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide
PubChem CID87891364
Molecular FormulaC12H15F5N6O2
Molecular Weight370.28 g/mol
Exact Mass370.12
IUPAC Name(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide
SMILESNC(=O)CC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C12H15F5N6O2/c13-11(14,12(15,16)17)10-21-20-8-5-22(3-4-23(8)10)9(25)6(18)1-2-7(19)24/h6H,1-5,18H2,(H2,19,24)/t6-/m0/s1
InChIKeyPGHDRXZBSMGZFR-LURJTMIESA-N
XLogP-0.13
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide?
The IUPAC name of (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide (CID 87891364) is (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide is NC(=O)CC[C@H](N)C(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide?
The InChIKey is PGHDRXZBSMGZFR-LURJTMIESA-N. The full InChI is InChI=1S/C12H15F5N6O2/c13-11(14,12(15,16)17)10-21-20-8-5-22(3-4-23(8)10)9(25)6(18)1-2-7(19)24/h6H,1-5,18H2,(H2,19,24)/t6-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide?
(4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide has a molecular weight of 370.28 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanamide is sourced from PubChem (CID 87891364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).