(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;pyridine-2-carboxylic acid

C22H20F6N6O3 — CID 57344639

IUPAC(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;pyridine-2-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)c1ccccn1
InChIInChI=1S/C16H15F6N5O.C6H5NO2/c17-10-6-12(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;8-6(9)5-3-1-2-4-7-5/h4,6,9H,1-3,5,7,23H2;1-4H,(H,8,9)/t9-;/m1./s1
InChIKeyNQKFMLYIQVEGDK-SBSPUUFOSA-N
MW530.43 g/mol
LogP2.80
Rot. Bonds5

About (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;pyridine-2-carboxylic acid

(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;pyridine-2-carboxylic acid (PubChem CID 57344639) has the molecular formula C22H20F6N6O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is (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;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(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;pyridine-2-carboxylic acid
PubChem CID57344639
Molecular FormulaC22H20F6N6O3
Molecular Weight530.43 g/mol
Exact Mass530.15
IUPAC Name(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;pyridine-2-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)c1ccccn1
InChIInChI=1S/C16H15F6N5O.C6H5NO2/c17-10-6-12(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;8-6(9)5-3-1-2-4-7-5/h4,6,9H,1-3,5,7,23H2;1-4H,(H,8,9)/t9-;/m1./s1
InChIKeyNQKFMLYIQVEGDK-SBSPUUFOSA-N
XLogP2.80
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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;pyridine-2-carboxylic acid 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

(3R)-3-amino-1-[8-(pyridin-2-ylmethyl)-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 45263687
2-(Ethylcarbamoylamino)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 44571955
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
CID 59362360
USRE48711, Example 165
CID 58102988
(3R)-3-(2,4-difluorophenyl)-3-([1,2,4]triazolo[1,5-a]pyridine-5-carbonylamino)propanoic acid
CID 176491791
(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370984
5-[3-Ethyl-4-[(4-fluorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]pyridine-2-carboxylic acid
CID 178317197
(S)-N-(1-(5-((4-fluorobenzyl)thio)-4-((6-(hydroxymethyl)pyridin-3-yl)methyl)-4H-1,2,4-triazol-3-yl)ethyl)-2-(trifluoromethyl)benzamide
CID 165413269
3-[4-[[5-(1,1-Difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18700545
3-[4-[[5-(1,1-Difluorobutyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701317
3-[4-[[2-Butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 18701321
3-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 19976778

Frequently Asked Questions

What is the IUPAC name of (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;pyridine-2-carboxylic acid?
The IUPAC name of (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;pyridine-2-carboxylic acid (CID 57344639) is (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;pyridine-2-carboxylic acid.
What is the SMILES notation for (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;pyridine-2-carboxylic acid?
The canonical SMILES for (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;pyridine-2-carboxylic acid is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=C(O)c1ccccn1.
What is the InChIKey of (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;pyridine-2-carboxylic acid?
The InChIKey is NQKFMLYIQVEGDK-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H15F6N5O.C6H5NO2/c17-10-6-12(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;8-6(9)5-3-1-2-4-7-5/h4,6,9H,1-3,5,7,23H2;1-4H,(H,8,9)/t9-;/m1./s1.
What are the key properties of (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;pyridine-2-carboxylic acid?
(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;pyridine-2-carboxylic acid has a molecular weight of 530.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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;pyridine-2-carboxylic acid is sourced from PubChem (CID 57344639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).