2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one

C23H25N5O3S — CID 146546247

About 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546247) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
• PubChem CID: 146546247
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
• SMILES: Cc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)[nH]c1C
• InChI: InChI=1S/C23H25N5O3S/c1-12-13(2)26-22(25-12)19-8-17(10-24-27-19)16-7-18-11-28(14(3)15-5-6-15)23(29)21(18)20(9-16)32(4,30)31/h7-10,14-15H,5-6,11H2,1-4H3,(H,25,26)/t14-/m0/s1
• InChIKey: CHGDKPBGLCJFJE-AWEZNQCLSA-N
• XLogP: 3.31
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546247) is 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1nc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)[nH]c1C.

What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The InChIKey is CHGDKPBGLCJFJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-12-13(2)26-22(25-12)19-8-17(10-24-27-19)16-7-18-11-28(14(3)15-5-6-15)23(29)21(18)20(9-16)32(4,30)31/h7-10,14-15H,5-6,11H2,1-4H3,(H,25,26)/t14-/m0/s1.

What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 451.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclopropylethyl]-5-[6-(4,5-dimethyl-1H-imidazol-2-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).