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

C27H23F3N4O4 — CID 68622278

IUPAC6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)18-10-17(12-20(14-18)34-8-6-21(35)7-9-34)25(36)31-19-3-1-2-15(11-19)16-4-5-22-23(13-16)32-33-24(22)26(37)38/h1-5,10-14,21,35H,6-9H2,(H,31,36)(H,32,33)(H,37,38)
InChIKeyAXTAGHHRQGKUSK-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.16
Rot. Bonds5

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

6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68622278) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68622278
Molecular FormulaC27H23F3N4O4
Molecular Weight524.50 g/mol
Exact Mass524.17
IUPAC Name6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O4/c28-27(29,30)18-10-17(12-20(14-18)34-8-6-21(35)7-9-34)25(36)31-19-3-1-2-15(11-19)16-4-5-22-23(13-16)32-33-24(22)26(37)38/h1-5,10-14,21,35H,6-9H2,(H,31,36)(H,32,33)(H,37,38)
InChIKeyAXTAGHHRQGKUSK-UHFFFAOYSA-N
XLogP5.16
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid (CID 68622278) is 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is O=C(Nc1cccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c1)c1cc(N2CCC(O)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is AXTAGHHRQGKUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c28-27(29,30)18-10-17(12-20(14-18)34-8-6-21(35)7-9-34)25(36)31-19-3-1-2-15(11-19)16-4-5-22-23(13-16)32-33-24(22)26(37)38/h1-5,10-14,21,35H,6-9H2,(H,31,36)(H,32,33)(H,37,38).
What are the key properties of 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid?
6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 524.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68622278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).