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

C26H22F3N3O3 — CID 155391075

IUPACmethyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-8-10-19(11-9-18)25(34)35-2)31-24(33)22-15-30-32-12-4-6-20(23(22)32)13-17-5-3-7-21(14-17)26(27,28)29/h3-12,14-16H,13H2,1-2H3,(H,31,33)/t16-/m0/s1
InChIKeyHKBOJAIXYGMHMN-INIZCTEOSA-N
MW481.47 g/mol
LogP5.22
Rot. Bonds6

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

methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155391075) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID155391075
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-8-10-19(11-9-18)25(34)35-2)31-24(33)22-15-30-32-12-4-6-20(23(22)32)13-17-5-3-7-21(14-17)26(27,28)29/h3-12,14-16H,13H2,1-2H3,(H,31,33)/t16-/m0/s1
InChIKeyHKBOJAIXYGMHMN-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

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

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Related Compounds

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
ethane;methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate
CID 143564486
methyl 4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047528
methyl 4-[1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoate
CID 71129733
methyl 4-[1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390777
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
methyl 4-[1-[[1-[(3-iodophenyl)methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175160362
2-(pyrazol-1-ylmethyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 96508313
methyl 4-[(1S)-1-[[1-methyl-3-[3-(trifluoromethyl)anilino]pyrrolo[2,3-b]pyridine-2-carbonyl]amino]ethyl]benzoate
CID 167092816
4-[1-[[1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
CID 70903595
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818
methyl 4-[(1S)-1-[[6-methyl-1-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 159644975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 155391075) is methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is HKBOJAIXYGMHMN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-16(18-8-10-19(11-9-18)25(34)35-2)31-24(33)22-15-30-32-12-4-6-20(23(22)32)13-17-5-3-7-21(14-17)26(27,28)29/h3-12,14-16H,13H2,1-2H3,(H,31,33)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[4-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155391075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).