4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

C35H26F2N2O3 — CID 176771467

About 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176771467) has the molecular formula C35H26F2N2O3 and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176771467
• Molecular Formula: C35H26F2N2O3
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccc(Cc3ccc4ccccc4c3F)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H26F2N2O3/c1-21(22-6-9-25(10-7-22)35(41)42)38-34(40)32-20-27(23-12-14-28(36)15-13-23)19-30-17-16-29(39(30)32)18-26-11-8-24-4-2-3-5-31(24)33(26)37/h2-17,19-21H,18H2,1H3,(H,38,40)(H,41,42)/t21-/m0/s1
• InChIKey: RRRNKCYZQMUSJL-NRFANRHFSA-N
• XLogP: 7.82
• TPSA: 70.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (CID 176771467) is 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2ccc(Cc3ccc4ccccc4c3F)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is RRRNKCYZQMUSJL-NRFANRHFSA-N. The full InChI is InChI=1S/C35H26F2N2O3/c1-21(22-6-9-25(10-7-22)35(41)42)38-34(40)32-20-27(23-12-14-28(36)15-13-23)19-30-17-16-29(39(30)32)18-26-11-8-24-4-2-3-5-31(24)33(26)37/h2-17,19-21H,18H2,1H3,(H,38,40)(H,41,42)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 560.60 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-[(1-fluoronaphthalen-2-yl)methyl]-7-(4-fluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176771467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).