5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole

C22H22Cl2N6O3S — CID 163364437

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole (PubChem CID 163364437) has the molecular formula C22H22Cl2N6O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole
• PubChem CID: 163364437
• Molecular Formula: C22H22Cl2N6O3S
• Molecular Weight: 521.43 g/mol
• Exact Mass: 520.09
• IUPAC Name: 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole
• SMILES: CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(S(=O)(=O)C(C)C)C4)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C22H22Cl2N6O3S/c1-11(2)34(31,32)30-9-18-19(10-30)27-22(26-18)21-14-6-13(4-5-17(14)28-29-21)33-12(3)20-15(23)7-25-8-16(20)24/h4-8,11-12H,9-10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: QPRYQURCLRHRSJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole?

The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole (CID 163364437) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole.

What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole?

The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(S(=O)(=O)C(C)C)C4)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole?

The InChIKey is QPRYQURCLRHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3S/c1-11(2)34(31,32)30-9-18-19(10-30)27-22(26-18)21-14-6-13(4-5-17(14)28-29-21)33-12(3)20-15(23)7-25-8-16(20)24/h4-8,11-12H,9-10H2,1-3H3,(H,26,27)(H,28,29).

What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole?

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole has a molecular weight of 521.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(5-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl)-1H-indazole is sourced from PubChem (CID 163364437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).