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

C31H23ClN12O6 — CID 167013215

IUPAC5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)cnc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H23ClN12O6/c32-27-18(13-22(26(38-27)31(49)50)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44)3-1-2-17-12-21(25(30(47)48)35-14-17)36-28(45)19-4-6-23(41-39-19)43-10-8-33-15-43/h4-16H,1-3H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50)
InChIKeyVFULKLOMOYZUAG-UHFFFAOYSA-N
MW695.06 g/mol
LogP3.16
Rot. Bonds12

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

5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (PubChem CID 167013215) has the molecular formula C31H23ClN12O6 and a molecular weight of 695.06 g/mol. Its IUPAC name is 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
PubChem CID167013215
Molecular FormulaC31H23ClN12O6
Molecular Weight695.06 g/mol
Exact Mass694.16
IUPAC Name5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)cnc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C31H23ClN12O6/c32-27-18(13-22(26(38-27)31(49)50)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44)3-1-2-17-12-21(25(30(47)48)35-14-17)36-28(45)19-4-6-23(41-39-19)43-10-8-33-15-43/h4-16H,1-3H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50)
InChIKeyVFULKLOMOYZUAG-UHFFFAOYSA-N
XLogP3.16
TPSA245.78 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.06
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid (CID 167013215) is 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is O=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)nc2Cl)cnc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
The InChIKey is VFULKLOMOYZUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN12O6/c32-27-18(13-22(26(38-27)31(49)50)37-29(46)20-5-7-24(42-40-20)44-11-9-34-16-44)3-1-2-17-12-21(25(30(47)48)35-14-17)36-28(45)19-4-6-23(41-39-19)43-10-8-33-15-43/h4-16H,1-3H2,(H,36,45)(H,37,46)(H,47,48)(H,49,50).
What are the key properties of 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid?
5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid has a molecular weight of 695.06 g/mol, XLogP of 3.16, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-pyridinyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).