2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one

C19H19F6N5O — CID 23647146

IUPAC2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5O/c1-2-3-11(15(26)7-10-6-13(21)14(22)8-12(10)20)17(31)29-4-5-30-16(9-29)27-28-18(30)19(23,24)25/h2,6,8,11,15H,1,3-5,7,9,26H2/t11?,15-/m1/s1
InChIKeyIBMCNISGWCTXGJ-JOPIAHFSSA-N
MW447.38 g/mol
LogP2.82
Rot. Bonds6

About 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one

2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one (PubChem CID 23647146) has the molecular formula C19H19F6N5O and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one
PubChem CID23647146
Molecular FormulaC19H19F6N5O
Molecular Weight447.38 g/mol
Exact Mass447.15
IUPAC Name2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one
SMILESC=CCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H19F6N5O/c1-2-3-11(15(26)7-10-6-13(21)14(22)8-12(10)20)17(31)29-4-5-30-16(9-29)27-28-18(30)19(23,24)25/h2,6,8,11,15H,1,3-5,7,9,26H2/t11?,15-/m1/s1
InChIKeyIBMCNISGWCTXGJ-JOPIAHFSSA-N
XLogP2.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one?
The IUPAC name of 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one (CID 23647146) is 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one.
What is the SMILES notation for 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one?
The canonical SMILES for 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one is C=CCC(C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one?
The InChIKey is IBMCNISGWCTXGJ-JOPIAHFSSA-N. The full InChI is InChI=1S/C19H19F6N5O/c1-2-3-11(15(26)7-10-6-13(21)14(22)8-12(10)20)17(31)29-4-5-30-16(9-29)27-28-18(30)19(23,24)25/h2,6,8,11,15H,1,3-5,7,9,26H2/t11?,15-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one?
2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one has a molecular weight of 447.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pent-4-en-1-one is sourced from PubChem (CID 23647146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).