3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H22F3N7O6 — CID 122584528

IUPAC3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ncon1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N7O4.C2HF3O2/c30-21(23-12-19-24-13-33-28-19)15-3-6-18-17(11-15)20(27-26-18)25-22(31)14-1-4-16(5-2-14)29-7-9-32-10-8-29;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2,(H,23,30)(H2,25,26,27,31);(H,6,7)
InChIKeyFICXMLLREXLEOW-UHFFFAOYSA-N
MW561.48 g/mol
LogP2.60
Rot. Bonds6

About 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122584528) has the molecular formula C24H22F3N7O6 and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122584528
Molecular FormulaC24H22F3N7O6
Molecular Weight561.48 g/mol
Exact Mass561.16
IUPAC Name3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ncon1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N7O4.C2HF3O2/c30-21(23-12-19-24-13-33-28-19)15-3-6-18-17(11-15)20(27-26-18)25-22(31)14-1-4-16(5-2-14)29-7-9-32-10-8-29;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2,(H,23,30)(H2,25,26,27,31);(H,6,7)
InChIKeyFICXMLLREXLEOW-UHFFFAOYSA-N
XLogP2.60
TPSA175.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carboxamide
CID 122584430
[[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate
CID 138644240
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584476
N-[(5-chlorothiophen-2-yl)methyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584558
N-(3-methylbutyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584307
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379
3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584267
N-[(4-fluorophenyl)methyl]-3-[(4-morpholin-4-ylbenzoyl)amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847194
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584391
N-[(3-fluorophenyl)methyl]-3-[(4-morpholin-4-ylbenzoyl)amino]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11847193
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124

Frequently Asked Questions

What is the IUPAC name of 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 122584528) is 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ncon1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FICXMLLREXLEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4.C2HF3O2/c30-21(23-12-19-24-13-33-28-19)15-3-6-18-17(11-15)20(27-26-18)25-22(31)14-1-4-16(5-2-14)29-7-9-32-10-8-29;3-2(4,5)1(6)7/h1-6,11,13H,7-10,12H2,(H,23,30)(H2,25,26,27,31);(H,6,7).
What are the key properties of 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122584528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).