3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid

C24H20FN3O3 — CID 122178097

IUPAC3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cn2ccccc2n1
InChIInChI=1S/C24H20FN3O3/c1-16(18-8-10-20(25)11-9-18)28(14-17-5-4-6-19(13-17)24(30)31)23(29)21-15-27-12-3-2-7-22(27)26-21/h2-13,15-16H,14H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyNWHLOJVALMEBJO-MRXNPFEDSA-N
MW417.44 g/mol
LogP4.58
Rot. Bonds6

About 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid

3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178097) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
PubChem CID122178097
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
SMILESC[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cn2ccccc2n1
InChIInChI=1S/C24H20FN3O3/c1-16(18-8-10-20(25)11-9-18)28(14-17-5-4-6-19(13-17)24(30)31)23(29)21-15-27-12-3-2-7-22(27)26-21/h2-13,15-16H,14H2,1H3,(H,30,31)/t16-/m1/s1
InChIKeyNWHLOJVALMEBJO-MRXNPFEDSA-N
XLogP4.58
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid (CID 122178097) is 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid is C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cn2ccccc2n1.
What is the InChIKey of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is NWHLOJVALMEBJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-16(18-8-10-20(25)11-9-18)28(14-17-5-4-6-19(13-17)24(30)31)23(29)21-15-27-12-3-2-7-22(27)26-21/h2-13,15-16H,14H2,1H3,(H,30,31)/t16-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid?
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).