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

C52H47F6N6NaO8 — CID 167598321

IUPACsodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
SMILESCO.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.Na.H2O/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;1-15(17-7-9-18(10-8-17)24(33)34)30-23(32)21-14-29-31-11-3-5-19(22(21)31)12-16-4-2-6-20(13-16)25(26,27)28;1-2;;/h3-12,14-16H,13H2,1-2H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,30,32)(H,33,34);2H,1H3;;1H2/q;;;+1;/p-1/t16-;15-;;;/m00.../s1
InChIKeyJJLNFKRZHSYKJW-RQLUZOEHSA-M
MW1020.96 g/mol
LogP6.79
Rot. Bonds12

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

sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (PubChem CID 167598321) has the molecular formula C52H47F6N6NaO8 and a molecular weight of 1020.96 g/mol. Its IUPAC name is sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
PubChem CID167598321
Molecular FormulaC52H47F6N6NaO8
Molecular Weight1020.96 g/mol
Exact Mass1020.33
IUPAC Namesodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
SMILESCO.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.Na.H2O/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;1-15(17-7-9-18(10-8-17)24(33)34)30-23(32)21-14-29-31-11-3-5-19(22(21)31)12-16-4-2-6-20(13-16)25(26,27)28;1-2;;/h3-12,14-16H,13H2,1-2H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,30,32)(H,33,34);2H,1H3;;1H2/q;;;+1;/p-1/t16-;15-;;;/m00.../s1
InChIKeyJJLNFKRZHSYKJW-RQLUZOEHSA-M
XLogP6.79
TPSA206.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.96
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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US12473304, Example 371
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US10301306, Example 172
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3-Fluoro-5-(4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
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3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
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4-(3-(5-(2-(2,2-Dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyridin-6-yl)-2-fluorobenzoic acid
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N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The IUPAC name of sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (CID 167598321) is sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.
What is the SMILES notation for sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The canonical SMILES for sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is CO.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4cccc(C(F)(F)F)c4)c23)cc1.C[C@H](NC(=O)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The InChIKey is JJLNFKRZHSYKJW-RQLUZOEHSA-M. The full InChI is InChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.Na.H2O/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;1-15(17-7-9-18(10-8-17)24(33)34)30-23(32)21-14-29-31-11-3-5-19(22(21)31)12-16-4-2-6-20(13-16)25(26,27)28;1-2;;/h3-12,14-16H,13H2,1-2H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,30,32)(H,33,34);2H,1H3;;1H2/q;;;+1;/p-1/t16-;15-;;;/m00.../s1.
What are the key properties of sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide has a molecular weight of 1020.96 g/mol, XLogP of 6.79, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanol;methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is sourced from PubChem (CID 167598321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).