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

C23H22Cl2N6O3S — CID 170708550

IUPAC5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(OCc5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C23H22Cl2N6O3S/c1-35(32,33)31-8-6-30(7-9-31)22-5-2-15(11-27-22)23-17-10-16(3-4-21(17)28-29-23)34-14-18-19(24)12-26-13-20(18)25/h2-5,10-13H,6-9,14H2,1H3,(H,28,29)
InChIKeyJHOHLIQAOOQDLP-UHFFFAOYSA-N
MW533.44 g/mol
LogP3.99
Rot. Bonds6

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

5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (PubChem CID 170708550) has the molecular formula C23H22Cl2N6O3S and a molecular weight of 533.44 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
PubChem CID170708550
Molecular FormulaC23H22Cl2N6O3S
Molecular Weight533.44 g/mol
Exact Mass532.09
IUPAC Name5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(OCc5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C23H22Cl2N6O3S/c1-35(32,33)31-8-6-30(7-9-31)22-5-2-15(11-27-22)23-17-10-16(3-4-21(17)28-29-23)34-14-18-19(24)12-26-13-20(18)25/h2-5,10-13H,6-9,14H2,1H3,(H,28,29)
InChIKeyJHOHLIQAOOQDLP-UHFFFAOYSA-N
XLogP3.99
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (CID 170708550) is 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is CS(=O)(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(OCc5c(Cl)cncc5Cl)cc34)cn2)CC1.
What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is JHOHLIQAOOQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3S/c1-35(32,33)31-8-6-30(7-9-31)22-5-2-15(11-27-22)23-17-10-16(3-4-21(17)28-29-23)34-14-18-19(24)12-26-13-20(18)25/h2-5,10-13H,6-9,14H2,1H3,(H,28,29).
What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 533.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 170708550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).