1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C25H23N9O3S — CID 168991848

About 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991848) has the molecular formula C25H23N9O3S and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 168991848
• Molecular Formula: C25H23N9O3S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: Cc1cc(S(C)(=O)=O)c(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)nn1
• InChI: InChI=1S/C25H23N9O3S/c1-14-9-22(38(4,36)37)24(31-30-14)28-17-5-7-21-20(11-17)27-13-33(21)23-8-6-19(16(3)35)25(29-23)34-15(2)10-18(12-26)32-34/h5-11,13,16,35H,1-4H3,(H,28,31)
• InChIKey: OXTGPGYEQHDIPH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 164.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991848) is 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1cc(S(C)(=O)=O)c(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)nn1.

What is the InChIKey of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is OXTGPGYEQHDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3S/c1-14-9-22(38(4,36)37)24(31-30-14)28-17-5-7-21-20(11-17)27-13-33(21)23-8-6-19(16(3)35)25(29-23)34-15(2)10-18(12-26)32-34/h5-11,13,16,35H,1-4H3,(H,28,31).

What are the key properties of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 529.59 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).