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

C28H21F3N4O4 — CID 176772301

IUPAC4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccon2)cn2ncc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H21F3N4O4/c1-16(18-4-6-19(7-5-18)27(37)38)33-26(36)23-13-21(24-10-11-39-34-24)15-35-25(23)20(14-32-35)12-17-2-8-22(9-3-17)28(29,30)31/h2-11,13-16H,12H2,1H3,(H,33,36)(H,37,38)/t16-/m0/s1
InChIKeyRQZMJKNTOKYADL-INIZCTEOSA-N
MW534.49 g/mol
LogP5.79
Rot. Bonds7

About 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

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 (PubChem CID 176772301) has the molecular formula C28H21F3N4O4 and a molecular weight of 534.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772301
Molecular FormulaC28H21F3N4O4
Molecular Weight534.49 g/mol
Exact Mass534.15
IUPAC Name4-[(1S)-1-[[6-(1,2-oxazol-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccon2)cn2ncc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H21F3N4O4/c1-16(18-4-6-19(7-5-18)27(37)38)33-26(36)23-13-21(24-10-11-39-34-24)15-35-25(23)20(14-32-35)12-17-2-8-22(9-3-17)28(29,30)31/h2-11,13-16H,12H2,1H3,(H,33,36)(H,37,38)/t16-/m0/s1
InChIKeyRQZMJKNTOKYADL-INIZCTEOSA-N
XLogP5.79
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772855
4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176772899
sodium;methanol;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167602744
4-[1-[[6-phenyl-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176771525
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773148
methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155391075
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)c1cc(-c2ccon2)cn2ncc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is RQZMJKNTOKYADL-INIZCTEOSA-N. The full InChI is InChI=1S/C28H21F3N4O4/c1-16(18-4-6-19(7-5-18)27(37)38)33-26(36)23-13-21(24-10-11-39-34-24)15-35-25(23)20(14-32-35)12-17-2-8-22(9-3-17)28(29,30)31/h2-11,13-16H,12H2,1H3,(H,33,36)(H,37,38)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 534.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176772301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).