(3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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

C23H21ClF7N5O2 — CID 45263680

IUPAC(3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H20F7N5O2.ClH/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25;/h1-4,8,10,14,19-20,37H,5-7,9,31H2;1H/t14-,19?,20?;/m1./s1
InChIKeyVPONPEJJHCIOEY-RFLUNGCUSA-N
MW567.89 g/mol
LogP3.85
Rot. Bonds6

About (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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 45263680) has the molecular formula C23H21ClF7N5O2 and a molecular weight of 567.89 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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 CID45263680
Molecular FormulaC23H21ClF7N5O2
Molecular Weight567.89 g/mol
Exact Mass567.13
IUPAC Name(3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H20F7N5O2.ClH/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25;/h1-4,8,10,14,19-20,37H,5-7,9,31H2;1H/t14-,19?,20?;/m1./s1
InChIKeyVPONPEJJHCIOEY-RFLUNGCUSA-N
XLogP3.85
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.89
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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 45263680) is (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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 VPONPEJJHCIOEY-RFLUNGCUSA-N. The full InChI is InChI=1S/C23H20F7N5O2.ClH/c24-13-3-1-11(2-4-13)20(37)19-21-32-33-22(23(28,29)30)35(21)6-5-34(19)18(36)9-14(31)7-12-8-16(26)17(27)10-15(12)25;/h1-4,8,10,14,19-20,37H,5-7,9,31H2;1H/t14-,19?,20?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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-[(4-fluorophenyl)-hydroxymethyl]-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 567.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-[(4-fluorophenyl)-hydroxymethyl]-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 45263680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).