2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid

C23H24F3N5O5 — CID 117073097

IUPAC2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-14(3-6-17)19(22)21(28)26-10-8-25(9-11-26)20(27)15-4-7-18-16(12-15)13-23-24-18;3-2(4,5)1(6)7/h2-7,12-13,19H,8-11,22H2,1H3,(H,23,24);(H,6,7)
InChIKeyOAAMFPLDRBSJJG-UHFFFAOYSA-N
MW507.47 g/mol
LogP2.19
Rot. Bonds4

About 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid

2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073097) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073097
Molecular FormulaC23H24F3N5O5
Molecular Weight507.47 g/mol
Exact Mass507.17
IUPAC Name2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-14(3-6-17)19(22)21(28)26-10-8-25(9-11-26)20(27)15-4-7-18-16(12-15)13-23-24-18;3-2(4,5)1(6)7/h2-7,12-13,19H,8-11,22H2,1H3,(H,23,24);(H,6,7)
InChIKeyOAAMFPLDRBSJJG-UHFFFAOYSA-N
XLogP2.19
TPSA141.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 117073097) is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid is COc1ccc(C(N)C(=O)N2CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OAAMFPLDRBSJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.C2HF3O2/c1-29-17-5-2-14(3-6-17)19(22)21(28)26-10-8-25(9-11-26)20(27)15-4-7-18-16(12-15)13-23-24-18;3-2(4,5)1(6)7/h2-7,12-13,19H,8-11,22H2,1H3,(H,23,24);(H,6,7).
What are the key properties of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).