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

C₂₆H₂₁Cl₂F₃N₆O₂ — CID 171408881

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

1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone (PubChem CID 171408881) has the molecular formula C₂₆H₂₁Cl₂F₃N₆O₂ and a molecular weight of 577.39 g/mol. Its IUPAC name is 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 171408881
• Molecular Formula: C₂₆H₂₁Cl₂F₃N₆O₂
• Molecular Weight: 577.39 g/mol
• Exact Mass: 576.11
• IUPAC Name: 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CN(C(=O)C(F)(F)F)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H21Cl2F3N6O2/c1-14(22-18(27)8-32-9-19(22)28)39-16-3-4-20-17(6-16)23(35-34-20)15-2-5-21(33-7-15)36-10-25(11-36)12-37(13-25)24(38)26(29,30)31/h2-9,14H,10-13H2,1H3,(H,34,35)/t14-/m1/s1
• InChIKey: SDLQNCZJCPJCAW-CQSZACIVSA-N
• XLogP: 5.68
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.39
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone (CID 171408881) is 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone.

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

The canonical SMILES for 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CN(C(=O)C(F)(F)F)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl.

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

The InChIKey is SDLQNCZJCPJCAW-CQSZACIVSA-N. The full InChI is InChI=1S/C26H21Cl2F3N6O2/c1-14(22-18(27)8-32-9-19(22)28)39-16-3-4-20-17(6-16)23(35-34-20)15-2-5-21(33-7-15)36-10-25(11-36)12-37(13-25)24(38)26(29,30)31/h2-9,14H,10-13H2,1H3,(H,34,35)/t14-/m1/s1.

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

1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 577.39 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 171408881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171408881 — identifiers, structure, computed properties (public domain)

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