5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole

C26H26Cl2N6O3S — CID 167156172

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole (PubChem CID 167156172) has the molecular formula C26H26Cl2N6O3S and a molecular weight of 573.51 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole
• PubChem CID: 167156172
• Molecular Formula: C26H26Cl2N6O3S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 572.12
• IUPAC Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H26Cl2N6O3S/c1-16(24-20(27)11-29-12-21(24)28)37-18-4-5-22-19(9-18)25(32-31-22)17-3-6-23(30-10-17)33-13-26(14-33)7-8-34(15-26)38(2,35)36/h3-6,9-12,16H,7-8,13-15H2,1-2H3,(H,31,32)/t16-/m1/s1
• InChIKey: XLQCKXCJRHWPDF-MRXNPFEDSA-N
• XLogP: 4.94
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole?

The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole (CID 167156172) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole?

The InChIKey is XLQCKXCJRHWPDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3S/c1-16(24-20(27)11-29-12-21(24)28)37-18-4-5-22-19(9-18)25(32-31-22)17-3-6-23(30-10-17)33-13-26(14-33)7-8-34(15-26)38(2,35)36/h3-6,9-12,16H,7-8,13-15H2,1-2H3,(H,31,32)/t16-/m1/s1.

What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole?

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 573.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 167156172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).