5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole

C26H31N7O4S — CID 174340056

IUPAC5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2cc1O[C@H](C)c1c(C)cnnc1C
InChIInChI=1S/C26H31N7O4S/c1-16-14-28-29-17(2)25(16)18(3)37-23-12-20-21(13-22(23)36-4)30-31-26(20)19-6-7-24(27-15-19)32-8-10-33(11-9-32)38(5,34)35/h6-7,12-15,18H,8-11H2,1-5H3,(H,30,31)/t18-/m1/s1
InChIKeyCDINRIYOCZYONF-GOSISDBHSA-N
MW537.65 g/mol
LogP3.26
Rot. Bonds7

About 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (PubChem CID 174340056) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
PubChem CID174340056
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Name5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2cc1O[C@H](C)c1c(C)cnnc1C
InChIInChI=1S/C26H31N7O4S/c1-16-14-28-29-17(2)25(16)18(3)37-23-12-20-21(13-22(23)36-4)30-31-26(20)19-6-7-24(27-15-19)32-8-10-33(11-9-32)38(5,34)35/h6-7,12-15,18H,8-11H2,1-5H3,(H,30,31)/t18-/m1/s1
InChIKeyCDINRIYOCZYONF-GOSISDBHSA-N
XLogP3.26
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647448
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methyl-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 174222871
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 171408773
methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 174222966
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
5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 167156334
(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol
CID 171408782
3-[5-[(1S)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1H-indazol-3-yl]-5-methoxybenzonitrile
CID 167291099
2-[5-[5-[1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 174222795
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole
CID 164565920
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[6-[(2S)-2-methylazetidin-1-yl]-3-pyridinyl]-1H-indazole
CID 174222955
5-[1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 174223279

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (CID 174340056) is 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is COc1cc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2cc1O[C@H](C)c1c(C)cnnc1C.
What is the InChIKey of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is CDINRIYOCZYONF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-16-14-28-29-17(2)25(16)18(3)37-23-12-20-21(13-22(23)36-4)30-31-26(20)19-6-7-24(27-15-19)32-8-10-33(11-9-32)38(5,34)35/h6-7,12-15,18H,8-11H2,1-5H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 537.65 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 174340056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).