2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid

C19H21F3N6O3 — CID 166371196

IUPAC2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C(N)Cc2cnn(C)c2)ccc1-n1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O.C2HF3O2/c1-12-7-14(3-4-16(12)23-6-5-19-11-23)21-17(24)15(18)8-13-9-20-22(2)10-13;3-2(4,5)1(6)7/h3-7,9-11,15H,8,18H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyZIPSXGPOMSWQPP-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.06
Rot. Bonds5

About 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid

2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 166371196) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID166371196
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)C(N)Cc2cnn(C)c2)ccc1-n1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O.C2HF3O2/c1-12-7-14(3-4-16(12)23-6-5-19-11-23)21-17(24)15(18)8-13-9-20-22(2)10-13;3-2(4,5)1(6)7/h3-7,9-11,15H,8,18H2,1-2H3,(H,21,24);(H,6,7)
InChIKeyZIPSXGPOMSWQPP-UHFFFAOYSA-N
XLogP2.06
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 166371197
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 61156101
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 119860264
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine
CID 63817809
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
CID 22691303
[4-[(2S)-2-amino-3-(3,4-dimethylanilino)-3-oxopropyl]phenyl]boronic acid
CID 169082273
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
(2S)-2-amino-3-(4-fluorophenyl)-N-[1-methyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131731689
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid (CID 166371196) is 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)C(N)Cc2cnn(C)c2)ccc1-n1ccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZIPSXGPOMSWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.C2HF3O2/c1-12-7-14(3-4-16(12)23-6-5-19-11-23)21-17(24)15(18)8-13-9-20-22(2)10-13;3-2(4,5)1(6)7/h3-7,9-11,15H,8,18H2,1-2H3,(H,21,24);(H,6,7).
What are the key properties of 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid?
2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-imidazol-1-yl-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166371196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).