5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid

C32H25ClN12O6 — CID 167013242

IUPAC5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(Cl)c(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H25ClN12O6/c1-51-32(50)27-23(38-30(47)21-6-8-25(43-41-21)45-12-10-35-17-45)14-19(28(33)39-27)4-2-3-18-13-22(26(31(48)49)36-15-18)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44/h5-17H,2-4H2,1H3,(H,37,46)(H,38,47)(H,48,49)
InChIKeyLTBXYIYANNUSDL-UHFFFAOYSA-N
MW709.08 g/mol
LogP3.25
Rot. Bonds12

About 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid

5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (PubChem CID 167013242) has the molecular formula C32H25ClN12O6 and a molecular weight of 709.08 g/mol. Its IUPAC name is 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
PubChem CID167013242
Molecular FormulaC32H25ClN12O6
Molecular Weight709.08 g/mol
Exact Mass708.17
IUPAC Name5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(Cl)c(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H25ClN12O6/c1-51-32(50)27-23(38-30(47)21-6-8-25(43-41-21)45-12-10-35-17-45)14-19(28(33)39-27)4-2-3-18-13-22(26(31(48)49)36-15-18)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44/h5-17H,2-4H2,1H3,(H,37,46)(H,38,47)(H,48,49)
InChIKeyLTBXYIYANNUSDL-UHFFFAOYSA-N
XLogP3.25
TPSA234.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (CID 167013242) is 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is COC(=O)c1nc(Cl)c(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The InChIKey is LTBXYIYANNUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN12O6/c1-51-32(50)27-23(38-30(47)21-6-8-25(43-41-21)45-12-10-35-17-45)14-19(28(33)39-27)4-2-3-18-13-22(26(31(48)49)36-15-18)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44/h5-17H,2-4H2,1H3,(H,37,46)(H,38,47)(H,48,49).
What are the key properties of 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid has a molecular weight of 709.08 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167013242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).