6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

C26H18F3N5O3 — CID 68622441

IUPAC6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-c4ccc5c(C(=O)O)n[nH]c5c4)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H18F3N5O3/c1-14-12-34(13-30-14)20-9-17(8-18(11-20)26(27,28)29)24(35)31-19-5-2-15(3-6-19)16-4-7-21-22(10-16)32-33-23(21)25(36)37/h2-13H,1H3,(H,31,35)(H,32,33)(H,36,37)
InChIKeyKKNDCQLDLQDZTD-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.69
Rot. Bonds5

About 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid

6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68622441) has the molecular formula C26H18F3N5O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68622441
Molecular FormulaC26H18F3N5O3
Molecular Weight505.46 g/mol
Exact Mass505.14
IUPAC Name6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(-c4ccc5c(C(=O)O)n[nH]c5c4)cc3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H18F3N5O3/c1-14-12-34(13-30-14)20-9-17(8-18(11-20)26(27,28)29)24(35)31-19-5-2-15(3-6-19)16-4-7-21-22(10-16)32-33-23(21)25(36)37/h2-13H,1H3,(H,31,35)(H,32,33)(H,36,37)
InChIKeyKKNDCQLDLQDZTD-UHFFFAOYSA-N
XLogP5.69
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (CID 68622441) is 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is Cc1cn(-c2cc(C(=O)Nc3ccc(-c4ccc5c(C(=O)O)n[nH]c5c4)cc3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is KKNDCQLDLQDZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3/c1-14-12-34(13-30-14)20-9-17(8-18(11-20)26(27,28)29)24(35)31-19-5-2-15(3-6-19)16-4-7-21-22(10-16)32-33-23(21)25(36)37/h2-13H,1H3,(H,31,35)(H,32,33)(H,36,37).
What are the key properties of 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 505.46 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68622441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).