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

C32H39F12N10O9P — CID 71475854

IUPACbis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O.O.O=P(O)(O)O
InChIInChI=1S/2C16H15F6N5O.H3O4P.3H2O/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;;;/h2*4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);3*1H2/t2*9-;;;;/m11..../s1
InChIKeyOWCZEFXZQZWOJO-LTITYVEBSA-N
MW966.67 g/mol
LogP0.63
Rot. Bonds8

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

bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate (PubChem CID 71475854) has the molecular formula C32H39F12N10O9P and a molecular weight of 966.67 g/mol. Its IUPAC name is bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate.

Molecular Properties

Compound Namebis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate
PubChem CID71475854
Molecular FormulaC32H39F12N10O9P
Molecular Weight966.67 g/mol
Exact Mass966.24
IUPAC Namebis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O.O.O=P(O)(O)O
InChIInChI=1S/2C16H15F6N5O.H3O4P.3H2O/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;;;/h2*4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);3*1H2/t2*9-;;;;/m11..../s1
InChIKeyOWCZEFXZQZWOJO-LTITYVEBSA-N
XLogP0.63
TPSA326.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.67
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate?
The IUPAC name of bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate (CID 71475854) is bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate.
What is the SMILES notation for bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate?
The canonical SMILES for bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O.O.O=P(O)(O)O.
What is the InChIKey of bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate?
The InChIKey is OWCZEFXZQZWOJO-LTITYVEBSA-N. The full InChI is InChI=1S/2C16H15F6N5O.H3O4P.3H2O/c2*17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;;;/h2*4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);3*1H2/t2*9-;;;;/m11..../s1.
What are the key properties of bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate?
bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate has a molecular weight of 966.67 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one);phosphoric acid;trihydrate is sourced from PubChem (CID 71475854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).