1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid

C21H23F4N7O3 — CID 166238656

IUPAC1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNCc1nc(C2CCN(C(=O)Cc3ccn(-c4ccc(F)cc4)n3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN7O.C2HF3O2/c20-14-1-3-16(4-2-14)27-10-7-15(25-27)11-18(28)26-8-5-13(6-9-26)19-22-17(12-21)23-24-19;3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,21H2,(H,22,23,24);(H,6,7)
InChIKeyZCTSDBOFLJUKJH-UHFFFAOYSA-N
MW497.45 g/mol
LogP2.17
Rot. Bonds5

About 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 166238656) has the molecular formula C21H23F4N7O3 and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID166238656
Molecular FormulaC21H23F4N7O3
Molecular Weight497.45 g/mol
Exact Mass497.18
IUPAC Name1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNCc1nc(C2CCN(C(=O)Cc3ccn(-c4ccc(F)cc4)n3)CC2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN7O.C2HF3O2/c20-14-1-3-16(4-2-14)27-10-7-15(25-27)11-18(28)26-8-5-13(6-9-26)19-22-17(12-21)23-24-19;3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,21H2,(H,22,23,24);(H,6,7)
InChIKeyZCTSDBOFLJUKJH-UHFFFAOYSA-N
XLogP2.17
TPSA143.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 166238656) is 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid is NCc1nc(C2CCN(C(=O)Cc3ccn(-c4ccc(F)cc4)n3)CC2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZCTSDBOFLJUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O.C2HF3O2/c20-14-1-3-16(4-2-14)27-10-7-15(25-27)11-18(28)26-8-5-13(6-9-26)19-22-17(12-21)23-24-19;3-2(4,5)1(6)7/h1-4,7,10,13H,5-6,8-9,11-12,21H2,(H,22,23,24);(H,6,7).
What are the key properties of 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[1-(4-fluorophenyl)pyrazol-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166238656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).