4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C31H22F5N3O3 — CID 176772864

IUPAC4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2ncc(Cc3ccc(C(F)(F)F)cc3)n12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H22F5N3O3/c1-17(19-4-6-20(7-5-19)30(41)42)38-29(40)27-13-21(25-15-23(32)10-11-26(25)33)14-28-37-16-24(39(27)28)12-18-2-8-22(9-3-18)31(34,35)36/h2-11,13-17H,12H2,1H3,(H,38,40)(H,41,42)/t17-/m0/s1
InChIKeyVWGLNDLPHYNAIP-KRWDZBQOSA-N
MW579.53 g/mol
LogP7.08
Rot. Bonds7

About 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772864) has the molecular formula C31H22F5N3O3 and a molecular weight of 579.53 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772864
Molecular FormulaC31H22F5N3O3
Molecular Weight579.53 g/mol
Exact Mass579.16
IUPAC Name4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2ncc(Cc3ccc(C(F)(F)F)cc3)n12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H22F5N3O3/c1-17(19-4-6-20(7-5-19)30(41)42)38-29(40)27-13-21(25-15-23(32)10-11-26(25)33)14-28-37-16-24(39(27)28)12-18-2-8-22(9-3-18)31(34,35)36/h2-11,13-17H,12H2,1H3,(H,38,40)(H,41,42)/t17-/m0/s1
InChIKeyVWGLNDLPHYNAIP-KRWDZBQOSA-N
XLogP7.08
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]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

Related Compounds

4-[(1S)-1-[[3-[(4-chlorophenyl)methyl]-7-(3,4-difluorophenyl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
CID 176771241
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
4-[(1S)-1-[[7-(3-fluorophenyl)-3-(naphthalen-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176773161
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772539
4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772301
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773073
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772864) is 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2ncc(Cc3ccc(C(F)(F)F)cc3)n12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VWGLNDLPHYNAIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H22F5N3O3/c1-17(19-4-6-20(7-5-19)30(41)42)38-29(40)27-13-21(25-15-23(32)10-11-26(25)33)14-28-37-16-24(39(27)28)12-18-2-8-22(9-3-18)31(34,35)36/h2-11,13-17H,12H2,1H3,(H,38,40)(H,41,42)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 579.53 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[7-(2,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).