2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid

C24H17FN4O2S — CID 59179897

IUPAC2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccc(F)c4)cc32)n1
InChIInChI=1S/C24H17FN4O2S/c25-17-8-4-5-15(11-17)13-26-18-9-10-19-21(12-18)29(24-27-20(14-32-24)23(30)31)28-22(19)16-6-2-1-3-7-16/h1-12,14,26H,13H2,(H,30,31)
InChIKeyXCXGMHAUIUEYIA-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.60
Rot. Bonds6

About 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179897) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179897
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccc(F)c4)cc32)n1
InChIInChI=1S/C24H17FN4O2S/c25-17-8-4-5-15(11-17)13-26-18-9-10-19-21(12-18)29(24-27-20(14-32-24)23(30)31)28-22(19)16-6-2-1-3-7-16/h1-12,14,26H,13H2,(H,30,31)
InChIKeyXCXGMHAUIUEYIA-UHFFFAOYSA-N
XLogP5.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-Trifluoromethyl-3-phenyl-1H-indazole-1-yl)-4-thiazolecarboxylic acid
CID 59179887
2-(6-Methyl-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 68258993
2-[3-(3-Fluorophenyl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611364
2-(4-Fluoro-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 44611763
2-[5-(3-Fluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 44611764
2-(4-Methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 46220498
2-(3-Phenyl-1h-indazol-1-yl)thiazole-4-carboxylic acid
CID 46220500
2-(4-Amino-3,5-diphenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179260
2-(3-Phenyl-4,5-dihydrobenzo[g]indazol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 59179268
2-[5-(4-Fluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179287
2-(5-Fluoro-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179893
2-(6-Fluoro-3-phenylindazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179904

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179897) is 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(NCc4cccc(F)c4)cc32)n1.
What is the InChIKey of 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XCXGMHAUIUEYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-17-8-4-5-15(11-17)13-26-18-9-10-19-21(12-18)29(24-27-20(14-32-24)23(30)31)28-22(19)16-6-2-1-3-7-16/h1-12,14,26H,13H2,(H,30,31).
What are the key properties of 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-fluorophenyl)methylamino]-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).