6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid

C29H27F3N4O4 — CID 151957409

IUPAC6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)O)nn(CCN3CCOCC3)c2c1
InChIInChI=1S/C29H27F3N4O4/c1-18-5-7-22(33-27(37)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)36(34-26(23)28(38)39)10-9-35-11-13-40-14-12-35/h2-8,15-17H,9-14H2,1H3,(H,33,37)(H,38,39)
InChIKeyTXXTZZQIRJGBDS-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.31
Rot. Bonds7

About 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid

6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid (PubChem CID 151957409) has the molecular formula C29H27F3N4O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid
PubChem CID151957409
Molecular FormulaC29H27F3N4O4
Molecular Weight552.55 g/mol
Exact Mass552.20
IUPAC Name6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)O)nn(CCN3CCOCC3)c2c1
InChIInChI=1S/C29H27F3N4O4/c1-18-5-7-22(33-27(37)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)36(34-26(23)28(38)39)10-9-35-11-13-40-14-12-35/h2-8,15-17H,9-14H2,1H3,(H,33,37)(H,38,39)
InChIKeyTXXTZZQIRJGBDS-UHFFFAOYSA-N
XLogP5.31
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid with MolForge

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Related Compounds

4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
1-methyl-5-(2,3,5,6-tetrafluoro-3''-(morpholinomethyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85469072
US9926282, Example 366
CID 145995460
US9926282, Example 368
CID 145995462
US20230271931, Example 165
CID 150369865
1-methyl-5-(2''-(morpholinomethyl)-[1,1''-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 85469018
US9926282, Example 359
CID 145995453
US9926282, Example 360
CID 145995454
US9926282, Example 363
CID 145995457
US9926282, Example 364
CID 145995458
EP4 Antagonist 14
CID 171361355
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid?
The IUPAC name of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid (CID 151957409) is 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid?
The canonical SMILES for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(C(=O)O)nn(CCN3CCOCC3)c2c1.
What is the InChIKey of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid?
The InChIKey is TXXTZZQIRJGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4/c1-18-5-7-22(33-27(37)20-3-2-4-21(15-20)29(30,31)32)17-24(18)19-6-8-23-25(16-19)36(34-26(23)28(38)39)10-9-35-11-13-40-14-12-35/h2-8,15-17H,9-14H2,1H3,(H,33,37)(H,38,39).
What are the key properties of 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid?
6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1-(2-morpholin-4-ylethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 151957409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).