5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

C25H23Cl2FN6O2S — CID 171663696

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171663696) has the molecular formula C25H23Cl2FN6O2S and a molecular weight of 561.47 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
• PubChem CID: 171663696
• Molecular Formula: C25H23Cl2FN6O2S
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.10
• IUPAC Name: 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
• SMILES: C[C@@H](Oc1cc2c(-c3ccc(N4CC5(C4)CN(S(C)=O)C5)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C25H23Cl2FN6O2S/c1-14(23-17(26)8-29-9-18(23)27)36-21-5-16-20(6-19(21)28)31-32-24(16)15-3-4-22(30-7-15)33-10-25(11-33)12-34(13-25)37(2)35/h3-9,14H,10-13H2,1-2H3,(H,31,32)/t14-,37?/m1/s1
• InChIKey: NRQRXOAZRMQCBW-AMNUBHTOSA-N
• XLogP: 5.02
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?

The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171663696) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?

The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1cc2c(-c3ccc(N4CC5(C4)CN(S(C)=O)C5)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl.

What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?

The InChIKey is NRQRXOAZRMQCBW-AMNUBHTOSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O2S/c1-14(23-17(26)8-29-9-18(23)27)36-21-5-16-20(6-19(21)28)31-32-24(16)15-3-4-22(30-7-15)33-10-25(11-33)12-34(13-25)37(2)35/h3-9,14H,10-13H2,1-2H3,(H,31,32)/t14-,37?/m1/s1.

What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 561.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171663696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).