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

C52H47F6N6NaO8 — CID 167602744

IUPACsodium;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
SMILESCO.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-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.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;1-2;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34);2H,1H3;;1H2/q;;;+1;/p-1/t16-;15-;;;/m00.../s1
InChIKeyJYOVLKKTQQMJNY-RQLUZOEHSA-M
MW1020.96 g/mol
LogP6.79
Rot. Bonds12

About 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

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 (PubChem CID 167602744) 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-[[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.

Molecular Properties

Compound Namesodium;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
PubChem CID167602744
Molecular FormulaC52H47F6N6NaO8
Molecular Weight1020.96 g/mol
Exact Mass1020.33
IUPAC Namesodium;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
SMILESCO.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-]
InChIInChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.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;1-2;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(H,30,32)(H,33,34);2H,1H3;;1H2/q;;;+1;/p-1/t16-;15-;;;/m00.../s1
InChIKeyJYOVLKKTQQMJNY-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-[[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 with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155391075
4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 155402746
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-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 155402700
methyl 4-[1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390777
ethyl 2-(4-aminophenyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167681433
N-[1-(4-methylphenyl)cyclopropyl]-4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 167654697
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082
N-[(1S)-1-(4-methylphenyl)ethyl]-8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 167695911
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
1-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 155391288
methyl 4-[(1S)-1-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO.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;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?
The InChIKey is JYOVLKKTQQMJNY-RQLUZOEHSA-M. The full InChI is InChI=1S/C26H22F3N3O3.C25H20F3N3O3.CH4O.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;1-2;;/h3-13,15-16H,14H2,1-2H3,(H,31,33);2-12,14-15H,13H2,1H3,(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-[[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?
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 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-[[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 is sourced from PubChem (CID 167602744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).