1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C23H23BrF3N5O4 — CID 117073063

IUPAC1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22BrN5O2.C2HF3O2/c22-16-3-1-2-14(10-16)19(23)21(29)27-8-6-13(7-9-27)20(28)25-17-4-5-18-15(11-17)12-24-26-18;3-2(4,5)1(6)7/h1-5,10-13,19H,6-9,23H2,(H,24,26)(H,25,28);(H,6,7)
InChIKeyODJTUQJOGHEWOW-UHFFFAOYSA-N
MW570.37 g/mol
LogP3.84
Rot. Bonds4

About 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117073063) has the molecular formula C23H23BrF3N5O4 and a molecular weight of 570.37 g/mol. Its IUPAC name is 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117073063
Molecular FormulaC23H23BrF3N5O4
Molecular Weight570.37 g/mol
Exact Mass569.09
IUPAC Name1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Br)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22BrN5O2.C2HF3O2/c22-16-3-1-2-14(10-16)19(23)21(29)27-8-6-13(7-9-27)20(28)25-17-4-5-18-15(11-17)12-24-26-18;3-2(4,5)1(6)7/h1-5,10-13,19H,6-9,23H2,(H,24,26)(H,25,28);(H,6,7)
InChIKeyODJTUQJOGHEWOW-UHFFFAOYSA-N
XLogP3.84
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.37
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(4-(1H-indazol-5-yl)piperazin-1-yl)-2-amino-2-(4-bromophenyl)ethanone
CID 16662108
(R)-1-(4-(1H-indazol-5-yl)piperazin-1-yl)-2-amino-2-phenylethanone
CID 16662098
(R)-1-(4-(1H-indazol-5-yl)piperazin-1-yl)-2-amino-3-phenylpropan-1-one
CID 16662104
(S)-1-(4-(1H-indazol-5-ylamino)piperidin-1-yl)-2-amino-2-phenylethanone
CID 16662112
(S)-1-(4-(1H-indazol-5-ylamino)piperidin-1-yl)-2-amino-3-phenylpropan-1-one
CID 16662114
1-(4-(1H-indazol-5-ylamino)piperidin-1-yl)-2-amino-2-(4-bromophenyl)ethanone
CID 16662118
939792-14-0 (Free base form)
CID 16681731
2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 16662095
(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 16662097
2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 16662099
2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 16662101
(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 16662103

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 117073063) is 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCC(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Br)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ODJTUQJOGHEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2.C2HF3O2/c22-16-3-1-2-14(10-16)19(23)21(29)27-8-6-13(7-9-27)20(28)25-17-4-5-18-15(11-17)12-24-26-18;3-2(4,5)1(6)7/h1-5,10-13,19H,6-9,23H2,(H,24,26)(H,25,28);(H,6,7).
What are the key properties of 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).