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

C24H26F3N5O5 — CID 117073132

IUPAC2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCCN(C(=O)c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O3.C2HF3O2/c1-30-18-6-3-15(4-7-18)20(23)22(29)27-10-2-9-26(11-12-27)21(28)16-5-8-19-17(13-16)14-24-25-19;3-2(4,5)1(6)7/h3-8,13-14,20H,2,9-12,23H2,1H3,(H,24,25);(H,6,7)
InChIKeyVOMSAJXAAXLISI-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.58
Rot. Bonds4

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

2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073132) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073132
Molecular FormulaC24H26F3N5O5
Molecular Weight521.50 g/mol
Exact Mass521.19
IUPAC Name2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(N)C(=O)N2CCCN(C(=O)c3ccc4[nH]ncc4c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O3.C2HF3O2/c1-30-18-6-3-15(4-7-18)20(23)22(29)27-10-2-9-26(11-12-27)21(28)16-5-8-19-17(13-16)14-24-25-19;3-2(4,5)1(6)7/h3-8,13-14,20H,2,9-12,23H2,1H3,(H,24,25);(H,6,7)
InChIKeyVOMSAJXAAXLISI-UHFFFAOYSA-N
XLogP2.58
TPSA141.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)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 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 117073132) is 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-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)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid is COc1ccc(C(N)C(=O)N2CCCN(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)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VOMSAJXAAXLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C2HF3O2/c1-30-18-6-3-15(4-7-18)20(23)22(29)27-10-2-9-26(11-12-27)21(28)16-5-8-19-17(13-16)14-24-25-19;3-2(4,5)1(6)7/h3-8,13-14,20H,2,9-12,23H2,1H3,(H,24,25);(H,6,7).
What are the key properties of 2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid?
2-amino-1-[4-(1H-indazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 521.50 g/mol, XLogP of 2.58, 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)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).