sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide

C51H53F6N6NaO8 — CID 167610576

IUPACsodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.CO.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12.[Na+].[OH-]
InChIInChI=1S/C26H26F3N3O3.C24H22F3N3O3.CH4O.Na.H2O/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29;25-24(26,27)17-5-1-3-14(8-17)7-15-4-2-6-30-20(15)19(13-28-30)21(31)29-18-11-23(12-18)9-16(10-23)22(32)33;1-2;;/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33);1-6,8,13,16,18H,7,9-12H2,(H,29,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyKZIVUWDEGCVZHQ-UHFFFAOYSA-M
MW1015.00 g/mol
LogP5.55
Rot. Bonds11

About sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide

sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide (PubChem CID 167610576) has the molecular formula C51H53F6N6NaO8 and a molecular weight of 1015.00 g/mol. Its IUPAC name is sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
PubChem CID167610576
Molecular FormulaC51H53F6N6NaO8
Molecular Weight1015.00 g/mol
Exact Mass1014.37
IUPAC Namesodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.CO.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12.[Na+].[OH-]
InChIInChI=1S/C26H26F3N3O3.C24H22F3N3O3.CH4O.Na.H2O/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29;25-24(26,27)17-5-1-3-14(8-17)7-15-4-2-6-30-20(15)19(13-28-30)21(31)29-18-11-23(12-18)9-16(10-23)22(32)33;1-2;;/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33);1-6,8,13,16,18H,7,9-12H2,(H,29,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyKZIVUWDEGCVZHQ-UHFFFAOYSA-M
XLogP5.55
TPSA206.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.00
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide with MolForge

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[3-(hydroxymethyl)cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71598625
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[3-(hydroxymethyl)cyclohexyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127418
ethyl 3-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 89634279
ethyl 4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-fluoropyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 89634301
1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 89927815
Ethyl 3-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 117772361
3-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-1-ethylcyclohexane-1-carboxylic acid
CID 117775886
3-[[5-[2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-1-ethylcyclohexane-1-carboxylic acid
CID 117775888
Ethyl 4-[[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-4-fluoropyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 123598130
4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 132083926
methyl 2-[2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-6-yl]acetate
CID 148644350
Ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate
CID 155390713

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The IUPAC name of sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide (CID 167610576) is sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The canonical SMILES for sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide is CCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.CO.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3cccc(C(F)(F)F)c3)c12.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The InChIKey is KZIVUWDEGCVZHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3N3O3.C24H22F3N3O3.CH4O.Na.H2O/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29;25-24(26,27)17-5-1-3-14(8-17)7-15-4-2-6-30-20(15)19(13-28-30)21(31)29-18-11-23(12-18)9-16(10-23)22(32)33;1-2;;/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33);1-6,8,13,16,18H,7,9-12H2,(H,29,31)(H,32,33);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide has a molecular weight of 1015.00 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide is sourced from PubChem (CID 167610576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).