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

C25H25Cl2N7O3S — CID 171408831

IUPAC5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)=O)C5)nc3)c2cc1O[C@H](C)c1c(Cl)cnnc1Cl
InChIInChI=1S/C25H25Cl2N7O3S/c1-14(22-17(26)9-29-32-24(22)27)37-20-6-16-18(7-19(20)36-2)30-31-23(16)15-4-5-21(28-8-15)33-10-25(11-33)12-34(13-25)38(3)35/h4-9,14H,10-13H2,1-3H3,(H,30,31)/t14-,38?/m1/s1
InChIKeyZDMZOKQAYOUNFF-PCKYFUJQSA-N
MW574.49 g/mol
LogP4.29
Rot. Bonds7

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

5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408831) has the molecular formula C25H25Cl2N7O3S and a molecular weight of 574.49 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408831
Molecular FormulaC25H25Cl2N7O3S
Molecular Weight574.49 g/mol
Exact Mass573.11
IUPAC Name5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)=O)C5)nc3)c2cc1O[C@H](C)c1c(Cl)cnnc1Cl
InChIInChI=1S/C25H25Cl2N7O3S/c1-14(22-17(26)9-29-32-24(22)27)37-20-6-16-18(7-19(20)36-2)30-31-23(16)15-4-5-21(28-8-15)33-10-25(11-33)12-34(13-25)38(3)35/h4-9,14H,10-13H2,1-3H3,(H,30,31)/t14-,38?/m1/s1
InChIKeyZDMZOKQAYOUNFF-PCKYFUJQSA-N
XLogP4.29
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-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-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171408831) is 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-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-dichloropyridazin-4-yl)ethoxy]-6-methoxy-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-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is COc1cc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)=O)C5)nc3)c2cc1O[C@H](C)c1c(Cl)cnnc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is ZDMZOKQAYOUNFF-PCKYFUJQSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3S/c1-14(22-17(26)9-29-32-24(22)27)37-20-6-16-18(7-19(20)36-2)30-31-23(16)15-4-5-21(28-8-15)33-10-25(11-33)12-34(13-25)38(3)35/h4-9,14H,10-13H2,1-3H3,(H,30,31)/t14-,38?/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 574.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloropyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).