(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid

C17H13BrF3N3O4 — CID 117074058

IUPAC(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)[C@@H](O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12BrN3O2.C2HF3O2/c16-11-3-1-9(2-4-11)14(20)15(21)18-12-5-6-13-10(7-12)8-17-19-13;3-2(4,5)1(6)7/h1-8,14,20H,(H,17,19)(H,18,21);(H,6,7)/t14-;/m0./s1
InChIKeyODNIESQXDXPNGR-UQKRIMTDSA-N
MW460.21 g/mol
LogP3.63
Rot. Bonds3

About (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid

(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117074058) has the molecular formula C17H13BrF3N3O4 and a molecular weight of 460.21 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID117074058
Molecular FormulaC17H13BrF3N3O4
Molecular Weight460.21 g/mol
Exact Mass459.00
IUPAC Name(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc2[nH]ncc2c1)[C@@H](O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12BrN3O2.C2HF3O2/c16-11-3-1-9(2-4-11)14(20)15(21)18-12-5-6-13-10(7-12)8-17-19-13;3-2(4,5)1(6)7/h1-8,14,20H,(H,17,19)(H,18,21);(H,6,7)/t14-;/m0./s1
InChIKeyODNIESQXDXPNGR-UQKRIMTDSA-N
XLogP3.63
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid (CID 117074058) is (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2[nH]ncc2c1)[C@@H](O)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODNIESQXDXPNGR-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H12BrN3O2.C2HF3O2/c16-11-3-1-9(2-4-11)14(20)15(21)18-12-5-6-13-10(7-12)8-17-19-13;3-2(4,5)1(6)7/h1-8,14,20H,(H,17,19)(H,18,21);(H,6,7)/t14-;/m0./s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid?
(2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-hydroxy-N-(1H-indazol-5-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).