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

C26H22F3N3O3 — CID 155391077

IUPACmethyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(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)
InChIKeyHKBOJAIXYGMHMN-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.22
Rot. Bonds6

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

methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155391077) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
PubChem CID155391077
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(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)
InChIKeyHKBOJAIXYGMHMN-UHFFFAOYSA-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-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843
3-[[[(1R)-1-(2,4-difluorophenyl)propyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68288297
2,5-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188587
2,5-dimethyl-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 122188591
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]benzoate
CID 168271341
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 168280421
US10435396, Example 55
CID 137377404
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate (CID 155391077) is methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is HKBOJAIXYGMHMN-UHFFFAOYSA-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).
What are the key properties of methyl 4-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[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-[1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155391077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).