(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid

C16H19F5N5O5P — CID 71253039

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F.O=P(O)(O)O
InChIInChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1
InChIKeyUOKMPNRCGWVMBY-RFVHGSKJSA-N
MW487.32 g/mol
LogP0.95
Rot. Bonds4

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid (PubChem CID 71253039) has the molecular formula C16H19F5N5O5P and a molecular weight of 487.32 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
PubChem CID71253039
Molecular FormulaC16H19F5N5O5P
Molecular Weight487.32 g/mol
Exact Mass487.10
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F.O=P(O)(O)O
InChIInChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1
InChIKeyUOKMPNRCGWVMBY-RFVHGSKJSA-N
XLogP0.95
TPSA154.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid (CID 71253039) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F.O=P(O)(O)O.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid?
The InChIKey is UOKMPNRCGWVMBY-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H16F5N5O.H3O4P/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21;1-5(2,3)4/h1-2,5,11H,3-4,6-8,22H2;(H3,1,2,3,4)/t11-;/m1./s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid has a molecular weight of 487.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid is sourced from PubChem (CID 71253039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).