4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

C30H20F5N3O3 — CID 176772899

IUPAC4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn3ncc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C30H20F5N3O3/c31-25-10-7-20(13-26(25)32)22-12-24(28(39)36-14-18-1-5-19(6-2-18)29(40)41)27-21(15-37-38(27)16-22)11-17-3-8-23(9-4-17)30(33,34)35/h1-10,12-13,15-16H,11,14H2,(H,36,39)(H,40,41)
InChIKeyLDSMYYJCWQAXRZ-UHFFFAOYSA-N
MW565.50 g/mol
LogP6.52
Rot. Bonds7

About 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772899) has the molecular formula C30H20F5N3O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176772899
Molecular FormulaC30H20F5N3O3
Molecular Weight565.50 g/mol
Exact Mass565.14
IUPAC Name4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn3ncc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C30H20F5N3O3/c31-25-10-7-20(13-26(25)32)22-12-24(28(39)36-14-18-1-5-19(6-2-18)29(40)41)27-21(15-37-38(27)16-22)11-17-3-8-23(9-4-17)30(33,34)35/h1-10,12-13,15-16H,11,14H2,(H,36,39)(H,40,41)
InChIKeyLDSMYYJCWQAXRZ-UHFFFAOYSA-N
XLogP6.52
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 155402746
4-[[[1-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)indolizine-8-carbonyl]amino]methyl]benzoic acid
CID 176772540
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-ylpyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176771481
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[(1S)-1-[[6-(4-fluorophenyl)-3-(naphthalen-2-ylmethyl)pyrazolo[1,5-a]pyridine-4-carbonyl]amino]ethyl]benzoic acid
CID 176772855
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[6-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772794
2-chloro-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 86669516
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-6-phenylindolizine-8-carbonyl]amino]methyl]benzoic acid
CID 176773198
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (CID 176772899) is 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccc(F)c(F)c3)cn3ncc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LDSMYYJCWQAXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5N3O3/c31-25-10-7-20(13-26(25)32)22-12-24(28(39)36-14-18-1-5-19(6-2-18)29(40)41)27-21(15-37-38(27)16-22)11-17-3-8-23(9-4-17)30(33,34)35/h1-10,12-13,15-16H,11,14H2,(H,36,39)(H,40,41).
What are the key properties of 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 565.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(3,4-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).