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

C25H23Cl2FN6O3S — CID 171408797

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H23Cl2FN6O3S/c1-14(23-17(26)8-29-9-18(23)27)37-21-5-16-20(6-19(21)28)31-32-24(16)15-3-4-22(30-7-15)33-10-25(11-33)12-34(13-25)38(2,35)36/h3-9,14H,10-13H2,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyYLUIUNCYAJJVPO-CQSZACIVSA-N
MW577.47 g/mol
LogP4.69
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-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-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408797) has the molecular formula C25H23Cl2FN6O3S and a molecular weight of 577.47 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408797
Molecular FormulaC25H23Cl2FN6O3S
Molecular Weight577.47 g/mol
Exact Mass576.09
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H23Cl2FN6O3S/c1-14(23-17(26)8-29-9-18(23)27)37-21-5-16-20(6-19(21)28)31-32-24(16)15-3-4-22(30-7-15)33-10-25(11-33)12-34(13-25)38(2,35)36/h3-9,14H,10-13H2,1-2H3,(H,31,32)/t14-/m1/s1
InChIKeyYLUIUNCYAJJVPO-CQSZACIVSA-N
XLogP4.69
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-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-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171408797) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1cc2c(-c3ccc(N4CC5(C4)CN(S(C)(=O)=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-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is YLUIUNCYAJJVPO-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O3S/c1-14(23-17(26)8-29-9-18(23)27)37-21-5-16-20(6-19(21)28)31-32-24(16)15-3-4-22(30-7-15)33-10-25(11-33)12-34(13-25)38(2,35)36/h3-9,14H,10-13H2,1-2H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-(2-methylsulfonyl-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-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 577.47 g/mol, XLogP of 4.69, 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]-6-fluoro-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).