2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid

C23H20N8O3 — CID 168991627

IUPAC2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)n(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(=O)O)n1
InChIInChI=1S/C23H20N8O3/c1-13-4-8-19(28-27-13)25-15-5-7-18-17(11-15)24-12-30(18)20-9-6-16(23(32)33)22(26-20)31-14(2)10-21(29-31)34-3/h4-12H,1-3H3,(H,25,28)(H,32,33)
InChIKeySEGJILRJYZZDPN-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid

2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 168991627) has the molecular formula C23H20N8O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid
PubChem CID168991627
Molecular FormulaC23H20N8O3
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)n(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(=O)O)n1
InChIInChI=1S/C23H20N8O3/c1-13-4-8-19(28-27-13)25-15-5-7-18-17(11-15)24-12-30(18)20-9-6-16(23(32)33)22(26-20)31-14(2)10-21(29-31)34-3/h4-12H,1-3H3,(H,25,28)(H,32,33)
InChIKeySEGJILRJYZZDPN-UHFFFAOYSA-N
XLogP3.46
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid (CID 168991627) is 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid is COc1cc(C)n(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(=O)O)n1.
What is the InChIKey of 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is SEGJILRJYZZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O3/c1-13-4-8-19(28-27-13)25-15-5-7-18-17(11-15)24-12-30(18)20-9-6-16(23(32)33)22(26-20)31-14(2)10-21(29-31)34-3/h4-12H,1-3H3,(H,25,28)(H,32,33).
What are the key properties of 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid?
2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-methylpyrazol-1-yl)-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168991627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).