1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C26H32ClF6N7O3 — CID 45110294

IUPAC1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C26H31F6N7O3.ClH/c1-13(2)22(33)24(42)38-5-3-4-19(38)23(41)34-15(8-14-9-17(28)18(29)11-16(14)27)10-21(40)37-6-7-39-20(12-37)35-36-25(39)26(30,31)32;/h9,11,13,15,19,22H,3-8,10,12,33H2,1-2H3,(H,34,41);1H
InChIKeyJGUNBHRZNNNROU-UHFFFAOYSA-N
MW640.03 g/mol
LogP2.57
Rot. Bonds8

About 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45110294) has the molecular formula C26H32ClF6N7O3 and a molecular weight of 640.03 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45110294
Molecular FormulaC26H32ClF6N7O3
Molecular Weight640.03 g/mol
Exact Mass639.22
IUPAC Name1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C26H31F6N7O3.ClH/c1-13(2)22(33)24(42)38-5-3-4-19(38)23(41)34-15(8-14-9-17(28)18(29)11-16(14)27)10-21(40)37-6-7-39-20(12-37)35-36-25(39)26(30,31)32;/h9,11,13,15,19,22H,3-8,10,12,33H2,1-2H3,(H,34,41);1H
InChIKeyJGUNBHRZNNNROU-UHFFFAOYSA-N
XLogP2.57
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.03
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

Sitagliptin
CID 4369359
(3H)maraviroc
CID 3002977
Sitagliptin Phosphate Monohydrate
CID 11591741
Sitagliptin hydrochloride
CID 11476287
Sitagliptin Phosphate Anhydrous
CID 6451150
3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 11306691
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one hydrochloride
CID 9843297
(2R)-4-[(8R)-8-Methyl-2-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[1,5-A]pyrazin-7(8H)-YL]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 23661697
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
CID 483407
Celsentri (Maraviroc)
CID 22570509
(1R)-1-(3,4-difluorobenzyl)-3-(5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 9966883
(1R)-1-(3,4-difluorobenzyl)-3-(3-ethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropylamine hydrochloride
CID 10132535

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 45110294) is 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JGUNBHRZNNNROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N7O3.ClH/c1-13(2)22(33)24(42)38-5-3-4-19(38)23(41)34-15(8-14-9-17(28)18(29)11-16(14)27)10-21(40)37-6-7-39-20(12-37)35-36-25(39)26(30,31)32;/h9,11,13,15,19,22H,3-8,10,12,33H2,1-2H3,(H,34,41);1H.
What are the key properties of 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 640.03 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)-N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45110294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).