(3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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

C24H24ClF6N5O2 — CID 24776698

IUPAC(3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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
SMILESCOc1ccc(C[C@@H]2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C24H23F6N5O2.ClH/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25;/h2-5,10,12,15,20H,6-9,11,31H2,1H3;1H/t15-,20-;/m1./s1
InChIKeyAHPUAWGODYYARD-FOWJKZASSA-N
MW563.93 g/mol
LogP4.23
Rot. Bonds7

About (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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 24776698) has the molecular formula C24H24ClF6N5O2 and a molecular weight of 563.93 g/mol. Its IUPAC name is (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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 CID24776698
Molecular FormulaC24H24ClF6N5O2
Molecular Weight563.93 g/mol
Exact Mass563.15
IUPAC Name(3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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
SMILESCOc1ccc(C[C@@H]2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIInChI=1S/C24H23F6N5O2.ClH/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25;/h2-5,10,12,15,20H,6-9,11,31H2,1H3;1H/t15-,20-;/m1./s1
InChIKeyAHPUAWGODYYARD-FOWJKZASSA-N
XLogP4.23
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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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Related Compounds

(3R)-3-amino-1-[(8R)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776803
(3R)-3-amino-1-[(8S)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776592
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776586
(3R)-3-amino-1-[(8S)-8-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
CID 24777692
(3R)-3-amino-1-[8-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;2,2,2-trifluoroacetic acid
CID 172867652
methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
CID 74926859
(3R)-3-amino-1-[1-(4-methoxyphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 44515257
3-amino-1-[6-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
CID 56672529
(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 144686069
(8S)-7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 59548964
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;formaldehyde
CID 143429048
(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;bis(4-methylphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 86647024

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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 24776698) is (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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 COc1ccc(C[C@@H]2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl.
What is the InChIKey of (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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 AHPUAWGODYYARD-FOWJKZASSA-N. The full InChI is InChI=1S/C24H23F6N5O2.ClH/c1-37-16-4-2-13(3-5-16)8-20-22-32-33-23(24(28,29)30)35(22)7-6-34(20)21(36)11-15(31)9-14-10-18(26)19(27)12-17(14)25;/h2-5,10,12,15,20H,6-9,11,31H2,1H3;1H/t15-,20-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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-[(8R)-8-[(4-methoxyphenyl)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 563.93 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)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 24776698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).