sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide

C61H50ClF9N15NaO7 — CID 158819166

IUPACsodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide
SMILESCC(=O)OCC(=O)Cl.CC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.[Na+].[OH-]
InChIInChI=1S/C21H16F3N5O2.C19H14F3N5O.C17H14F3N5.C4H5ClO3.Na.H2O/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24;20-19(21,22)12-5-7-13(8-6-12)24-16-9-23-10-17(26-16)27-15-4-2-1-3-14(15)25-18(27)11-28;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-3(6)8-2-4(5)7;;/h2-11H,12H2,1H3,(H,26,28);1-10,28H,11H2,(H,24,26);1-10H,21H2,(H2,23,24,25);2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyIVQLZCWJHGVXNX-UHFFFAOYSA-M
MW1334.59 g/mol
LogP10.42
Rot. Bonds15

About sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide

sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide (PubChem CID 158819166) has the molecular formula C61H50ClF9N15NaO7 and a molecular weight of 1334.59 g/mol. Its IUPAC name is sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide
PubChem CID158819166
Molecular FormulaC61H50ClF9N15NaO7
Molecular Weight1334.59 g/mol
Exact Mass1333.35
IUPAC Namesodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide
SMILESCC(=O)OCC(=O)Cl.CC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.[Na+].[OH-]
InChIInChI=1S/C21H16F3N5O2.C19H14F3N5O.C17H14F3N5.C4H5ClO3.Na.H2O/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24;20-19(21,22)12-5-7-13(8-6-12)24-16-9-23-10-17(26-16)27-15-4-2-1-3-14(15)25-18(27)11-28;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-3(6)8-2-4(5)7;;/h2-11H,12H2,1H3,(H,26,28);1-10,28H,11H2,(H,24,26);1-10H,21H2,(H2,23,24,25);2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyIVQLZCWJHGVXNX-UHFFFAOYSA-M
XLogP10.42
TPSA307.02 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001334.59
LogP ≤ 510.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide with MolForge

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Related Compounds

[1-[6-[4-(Trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate
CID 118094831
sodium;acetic acid;1-(6-chloropyrazin-2-yl)-5,6-difluoro-2-methylbenzimidazole;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;5,6-difluoro-2-methyl-1H-benzimidazole;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methane;4-methylaniline;2-methylbutan-2-olate
CID 157441356
2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride
CID 159534577
sodium;acetyl chloride;2-N-(2-amino-4,5-difluorophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-chloro-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2,6-dichloropyrazine;4,5-difluorobenzene-1,2-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;4-methylaniline;2-methylbutan-2-olate
CID 159932587
6-(benzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;1-(6-chloropyrazin-2-yl)benzimidazole;2,6-dichloropyrazine;3H-indole;4-methylaniline;1-[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]ethanol
CID 162000567
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 172819723

Frequently Asked Questions

What is the IUPAC name of sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide?
The IUPAC name of sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide (CID 158819166) is sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide.
What is the SMILES notation for sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide?
The canonical SMILES for sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide is CC(=O)OCC(=O)Cl.CC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.[Na+].[OH-].
What is the InChIKey of sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide?
The InChIKey is IVQLZCWJHGVXNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16F3N5O2.C19H14F3N5O.C17H14F3N5.C4H5ClO3.Na.H2O/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24;20-19(21,22)12-5-7-13(8-6-12)24-16-9-23-10-17(26-16)27-15-4-2-1-3-14(15)25-18(27)11-28;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-3(6)8-2-4(5)7;;/h2-11H,12H2,1H3,(H,26,28);1-10,28H,11H2,(H,24,26);1-10H,21H2,(H2,23,24,25);2H2,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide?
sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide has a molecular weight of 1334.59 g/mol, XLogP of 10.42, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;(2-chloro-2-oxoethyl) acetate;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methanol;[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate;hydroxide is sourced from PubChem (CID 158819166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).