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

C51H43F6N6NaO7 — CID 167664556

IUPACsodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.Na.H2O/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;1-15(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;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34);;1H2/q;;+1;/p-1/t16-;15-;;/m11../s1
InChIKeySKZOAULSXRYCBO-DFOSAWOKSA-M
MW988.92 g/mol
LogP7.18
Rot. Bonds12

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

sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (PubChem CID 167664556) has the molecular formula C51H43F6N6NaO7 and a molecular weight of 988.92 g/mol. Its IUPAC name is sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
PubChem CID167664556
Molecular FormulaC51H43F6N6NaO7
Molecular Weight988.92 g/mol
Exact Mass988.30
IUPAC Namesodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.Na.H2O/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;1-15(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;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34);;1H2/q;;+1;/p-1/t16-;15-;;/m11../s1
InChIKeySKZOAULSXRYCBO-DFOSAWOKSA-M
XLogP7.18
TPSA186.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.92
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126
US9828369, Example 8
CID 118928823
US12473304, Example 371
CID 156829507
US10301306, Example 172
CID 146012494
3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)benzoic acid
CID 59233673
3-(4-Fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 59233811
Methyl 2-(4-fluorophenyl)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 59411418
3-Fluoro-5-(4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67217224
3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67217690
3-(6-Fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67419747
Methyl 3-[2-[2-(3,5-difluorophenyl)-2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzoate
CID 71185081
4-(3-(5-(2-(2,2-Dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyridin-6-yl)-2-fluorobenzoic acid
CID 71283279

Frequently Asked Questions

What is the IUPAC name of sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The IUPAC name of sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide (CID 167664556) is sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide.
What is the SMILES notation for sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The canonical SMILES for sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is COC(=O)c1ccc([C@@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.C[C@@H](NC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.[Na+].[OH-].
What is the InChIKey of sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
The InChIKey is SKZOAULSXRYCBO-DFOSAWOKSA-M. The full InChI is InChI=1S/C26H22F3N3O3.C25H20F3N3O3.Na.H2O/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;1-15(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;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34);;1H2/q;;+1;/p-1/t16-;15-;;/m11../s1.
What are the key properties of sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide?
sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide has a molecular weight of 988.92 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide is sourced from PubChem (CID 167664556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).