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

C26H22F3N3O3 — CID 155390794

IUPACmethyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29/h3-13,15-16H,14H2,1-2H3,(H,31,33)/t16-/m0/s1
InChIKeyZMRLWUBJJQHZBF-INIZCTEOSA-N
MW481.47 g/mol
LogP5.22
Rot. Bonds6

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

methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155390794) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID155390794
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29/h3-13,15-16H,14H2,1-2H3,(H,31,33)/t16-/m0/s1
InChIKeyZMRLWUBJJQHZBF-INIZCTEOSA-N
XLogP5.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 155390794) is methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZMRLWUBJJQHZBF-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29/h3-13,15-16H,14H2,1-2H3,(H,31,33)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 481.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155390794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).