3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid

C24H20FN3O3 — CID 122178095

IUPAC3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2cc[nH]c2cn1
InChIInChI=1S/C24H20FN3O3/c1-15(17-5-7-20(25)8-6-17)28(14-16-3-2-4-19(11-16)24(30)31)23(29)21-12-18-9-10-26-22(18)13-27-21/h2-13,15,26H,14H2,1H3,(H,30,31)/t15-/m1/s1
InChIKeyITUHWRUDZXIIHN-OAHLLOKOSA-N
MW417.44 g/mol
LogP4.80
Rot. Bonds6

About 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid

3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178095) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid
PubChem CID122178095
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2cc[nH]c2cn1
InChIInChI=1S/C24H20FN3O3/c1-15(17-5-7-20(25)8-6-17)28(14-16-3-2-4-19(11-16)24(30)31)23(29)21-12-18-9-10-26-22(18)13-27-21/h2-13,15,26H,14H2,1H3,(H,30,31)/t15-/m1/s1
InChIKeyITUHWRUDZXIIHN-OAHLLOKOSA-N
XLogP4.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid (CID 122178095) is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid is C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2cc[nH]c2cn1.
What is the InChIKey of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ITUHWRUDZXIIHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-15(17-5-7-20(25)8-6-17)28(14-16-3-2-4-19(11-16)24(30)31)23(29)21-12-18-9-10-26-22(18)13-27-21/h2-13,15,26H,14H2,1H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid?
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).