4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid

C25H20F3N3O3 — CID 155390698

IUPAC4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1
InChIKeyOWHLQHHQRSBXNG-AWEZNQCLSA-N
MW467.45 g/mol
LogP5.36
Rot. Bonds6

About 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155390698) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155390698
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1
InChIKeyOWHLQHHQRSBXNG-AWEZNQCLSA-N
XLogP5.36
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic 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
7-[(6-Carbamimidoyl-1H-indazole-3-carbonyl)-amino]-heptanoic acid
CID 9996802
3-{3-[(6-Carbamimidoyl-1H-indazole-3-carbonyl)-amino]-propionylamino}-3-phenyl-propionic acid
CID 10788353
6-(2-ethyl-4-hydroxyphenyl)-N-methyl-1H-indazole-3-carboxamide
CID 137651710
N-cyclopropyl-6-(4-hydroxyphenyl)-1H-indazole-3-carboxamide
CID 137631690
6-(2-ethyl-4-hydroxyphenyl)-N,N-dimethyl-1H-indazole-3-carboxamide
CID 137650150
4-[N-(3-Phenyl-1H-Indazol-5-Yl)Carbamoyl]Benzoic Acid
CID 22479735
4-{N-[3-(4-Fluorophenyl)-1H-Indazol-5-Yl]Carbamoyl}Benzoic Acid
CID 22479855
4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid
CID 22479990
EP4 Antagonist 14
CID 171361355
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908
4-[1-[[2-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 172439206

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid (CID 155390698) is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OWHLQHHQRSBXNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-14(16-7-9-17(10-8-16)24(33)34)29-23(32)22-21-18(3-2-4-20(21)30-31-22)13-15-5-11-19(12-6-15)25(26,27)28/h2-12,14H,13H2,1H3,(H,29,32)(H,30,31)(H,33,34)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 467.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155390698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).