4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

C35H26F3N3O3 — CID 176772577

About 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772577) has the molecular formula C35H26F3N3O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772577
• Molecular Formula: C35H26F3N3O3
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2cnn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H26F3N3O3/c1-21(23-8-10-26(11-9-23)34(43)44)40-33(42)31-18-28(25-12-14-30(15-13-25)35(36,37)38)17-29-19-39-41(32(29)31)20-22-6-7-24-4-2-3-5-27(24)16-22/h2-19,21H,20H2,1H3,(H,40,42)(H,43,44)/t21-/m0/s1
• InChIKey: MEZGGZCOFSVBTM-NRFANRHFSA-N
• XLogP: 8.11
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772577) is 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc2cnn(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is MEZGGZCOFSVBTM-NRFANRHFSA-N. The full InChI is InChI=1S/C35H26F3N3O3/c1-21(23-8-10-26(11-9-23)34(43)44)40-33(42)31-18-28(25-12-14-30(15-13-25)35(36,37)38)17-29-19-39-41(32(29)31)20-22-6-7-24-4-2-3-5-27(24)16-22/h2-19,21H,20H2,1H3,(H,40,42)(H,43,44)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 593.61 g/mol, XLogP of 8.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).