sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide

C50H49F6N6NaO7 — CID 167655474

IUPACsodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3n[nH]c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C26H26F3N3O3.C24H22F3N3O3.Na.H2O/c1-2-35-24(34)17-11-25(12-17)13-19(14-25)30-23(33)22-21-16(4-3-5-20(21)31-32-22)10-15-6-8-18(9-7-15)26(27,28)29;25-24(26,27)16-6-4-13(5-7-16)8-14-2-1-3-18-19(14)20(30-29-18)21(31)28-17-11-23(12-17)9-15(10-23)22(32)33;;/h3-9,17,19H,2,10-14H2,1H3,(H,30,33)(H,31,32);1-7,15,17H,8-12H2,(H,28,31)(H,29,30)(H,32,33);;1H2/q;;+1;/p-1
InChIKeyRERBEMDJTCXZCM-UHFFFAOYSA-M
MW982.95 g/mol
LogP6.40
Rot. Bonds11

About sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide

sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide (PubChem CID 167655474) has the molecular formula C50H49F6N6NaO7 and a molecular weight of 982.95 g/mol. Its IUPAC name is sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
PubChem CID167655474
Molecular FormulaC50H49F6N6NaO7
Molecular Weight982.95 g/mol
Exact Mass982.35
IUPAC Namesodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3n[nH]c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-]
InChIInChI=1S/C26H26F3N3O3.C24H22F3N3O3.Na.H2O/c1-2-35-24(34)17-11-25(12-17)13-19(14-25)30-23(33)22-21-16(4-3-5-20(21)31-32-22)10-15-6-8-18(9-7-15)26(27,28)29;25-24(26,27)16-6-4-13(5-7-16)8-14-2-1-3-18-19(14)20(30-29-18)21(31)28-17-11-23(12-17)9-15(10-23)22(32)33;;/h3-9,17,19H,2,10-14H2,1H3,(H,30,33)(H,31,32);1-7,15,17H,8-12H2,(H,28,31)(H,29,30)(H,32,33);;1H2/q;;+1;/p-1
InChIKeyRERBEMDJTCXZCM-UHFFFAOYSA-M
XLogP6.40
TPSA209.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.95
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide with MolForge

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Related Compounds

ethane;ethyl 2-[[1-(oxan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155739203
2-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 155390715
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402670
spiro[3.3]heptane-2-carboxylic acid;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155739175
sodium;ethyl 2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetate;2-[4-[[1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclohexyl]acetic acid;hydroxide
CID 167711947
2-[[2,5-dimethyl-4-[[4-(3-methylphenyl)phenyl]methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 170385303
[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
CID 155739230
2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 155391692

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The IUPAC name of sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide (CID 167655474) is sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The canonical SMILES for sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide is CCOC(=O)C1CC2(CC(NC(=O)c3n[nH]c4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1n[nH]c2cccc(Cc3ccc(C(F)(F)F)cc3)c12.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
The InChIKey is RERBEMDJTCXZCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3N3O3.C24H22F3N3O3.Na.H2O/c1-2-35-24(34)17-11-25(12-17)13-19(14-25)30-23(33)22-21-16(4-3-5-20(21)31-32-22)10-15-6-8-18(9-7-15)26(27,28)29;25-24(26,27)16-6-4-13(5-7-16)8-14-2-1-3-18-19(14)20(30-29-18)21(31)28-17-11-23(12-17)9-15(10-23)22(32)33;;/h3-9,17,19H,2,10-14H2,1H3,(H,30,33)(H,31,32);1-7,15,17H,8-12H2,(H,28,31)(H,29,30)(H,32,33);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide?
sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide has a molecular weight of 982.95 g/mol, XLogP of 6.40, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide is sourced from PubChem (CID 167655474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).