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

C25H20F3N3O3 — CID 155391425

IUPAC4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-15(17-6-8-18(9-7-17)24(33)34)30-23(32)21-14-29-31-12-2-3-19(22(21)31)13-16-4-10-20(11-5-16)25(26,27)28/h2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34)/t15-/m0/s1
InChIKeyFVYCIBCNVDFLKL-HNNXBMFYSA-N
MW467.45 g/mol
LogP5.13
Rot. Bonds6

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

4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155391425) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID155391425
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20F3N3O3/c1-15(17-6-8-18(9-7-17)24(33)34)30-23(32)21-14-29-31-12-2-3-19(22(21)31)13-16-4-10-20(11-5-16)25(26,27)28/h2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34)/t15-/m0/s1
InChIKeyFVYCIBCNVDFLKL-HNNXBMFYSA-N
XLogP5.13
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 155391425) is 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is FVYCIBCNVDFLKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-15(17-6-8-18(9-7-17)24(33)34)30-23(32)21-14-29-31-12-2-3-19(22(21)31)13-16-4-10-20(11-5-16)25(26,27)28/h2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 467.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155391425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).