(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C23H21ClF7N5O — CID 45265965

IUPAC(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H20F7N5O.ClH/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25;/h1-4,8,11,14,19H,5-7,9-10,31H2;1H/t14-,19?;/m1./s1
InChIKeyPULIYQUBGWSFJQ-NWGPWHLASA-N
MW551.89 g/mol
LogP4.36
Rot. Bonds6

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

(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 45265965) has the molecular formula C23H21ClF7N5O and a molecular weight of 551.89 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID45265965
Molecular FormulaC23H21ClF7N5O
Molecular Weight551.89 g/mol
Exact Mass551.13
IUPAC Name(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H20F7N5O.ClH/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25;/h1-4,8,11,14,19H,5-7,9-10,31H2;1H/t14-,19?;/m1./s1
InChIKeyPULIYQUBGWSFJQ-NWGPWHLASA-N
XLogP4.36
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 45265965) is (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is PULIYQUBGWSFJQ-NWGPWHLASA-N. The full InChI is InChI=1S/C23H20F7N5O.ClH/c24-15-4-2-1-3-12(15)9-19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)20(36)10-14(31)7-13-8-17(26)18(27)11-16(13)25;/h1-4,8,11,14,19H,5-7,9-10,31H2;1H/t14-,19?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 551.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 45265965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).