(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid

C26H14ClF2N9O13S3 — CID 6336716

IUPAC(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid
SMILESO=C1C=C(C(=O)O)/C(=N/Nc2ccc(-n3nc4cc(S(=O)(=O)O)c5cc(Nc6nc(F)nc(F)c6Cl)cc(S(=O)(=O)O)c5c4n3)cc2S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C26H14ClF2N9O13S3/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40/h1-7,34H,(H,41,42)(H,30,32,33)(H,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-20-
InChIKeyGTDIVKCREWDPII-OJYCWLPVSA-N
MW830.10 g/mol
LogP1.21
Rot. Bonds9

About (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid

(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid (PubChem CID 6336716) has the molecular formula C26H14ClF2N9O13S3 and a molecular weight of 830.10 g/mol. Its IUPAC name is (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid
PubChem CID6336716
Molecular FormulaC26H14ClF2N9O13S3
Molecular Weight830.10 g/mol
Exact Mass828.95
IUPAC Name(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid
SMILESO=C1C=C(C(=O)O)/C(=N/Nc2ccc(-n3nc4cc(S(=O)(=O)O)c5cc(Nc6nc(F)nc(F)c6Cl)cc(S(=O)(=O)O)c5c4n3)cc2S(=O)(=O)O)C(=O)N1
InChIInChI=1S/C26H14ClF2N9O13S3/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40/h1-7,34H,(H,41,42)(H,30,32,33)(H,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-20-
InChIKeyGTDIVKCREWDPII-OJYCWLPVSA-N
XLogP1.21
TPSA339.49 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.10
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid (CID 6336716) is (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid is O=C1C=C(C(=O)O)/C(=N/Nc2ccc(-n3nc4cc(S(=O)(=O)O)c5cc(Nc6nc(F)nc(F)c6Cl)cc(S(=O)(=O)O)c5c4n3)cc2S(=O)(=O)O)C(=O)N1.
What is the InChIKey of (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid?
The InChIKey is GTDIVKCREWDPII-OJYCWLPVSA-N. The full InChI is InChI=1S/C26H14ClF2N9O13S3/c27-19-22(28)32-26(29)33-23(19)30-8-3-10-14(52(43,44)45)7-13-21(18(10)16(4-8)54(49,50)51)37-38(36-13)9-1-2-12(15(5-9)53(46,47)48)34-35-20-11(25(41)42)6-17(39)31-24(20)40/h1-7,34H,(H,41,42)(H,30,32,33)(H,31,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b35-20-.
What are the key properties of (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid?
(3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid has a molecular weight of 830.10 g/mol, XLogP of 1.21, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-5,9-disulfobenzo[e]benzotriazol-2-yl]-2-sulfophenyl]hydrazinylidene]-2,6-dioxopyridine-4-carboxylic acid is sourced from PubChem (CID 6336716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).