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

C24H24Cl2N6O3S — CID 167155970

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H24Cl2N6O3S/c1-15(23-19(25)13-27-14-20(23)26)35-17-4-5-21-18(11-17)24(30-29-21)16-3-6-22(28-12-16)31-7-9-32(10-8-31)36(2,33)34/h3-6,11-15H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyWQKNFRWQNGVWTF-OAHLLOKOSA-N
MW547.47 g/mol
LogP4.55
Rot. Bonds6

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (PubChem CID 167155970) has the molecular formula C24H24Cl2N6O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
PubChem CID167155970
Molecular FormulaC24H24Cl2N6O3S
Molecular Weight547.47 g/mol
Exact Mass546.10
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H24Cl2N6O3S/c1-15(23-19(25)13-27-14-20(23)26)35-17-4-5-21-18(11-17)24(30-29-21)16-3-6-22(28-12-16)31-7-9-32(10-8-31)36(2,33)34/h3-6,11-15H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyWQKNFRWQNGVWTF-OAHLLOKOSA-N
XLogP4.55
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.55
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]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole (CID 167155970) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is WQKNFRWQNGVWTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3S/c1-15(23-19(25)13-27-14-20(23)26)35-17-4-5-21-18(11-17)24(30-29-21)16-3-6-22(28-12-16)31-7-9-32(10-8-31)36(2,33)34/h3-6,11-15H,7-10H2,1-2H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 547.47 g/mol, XLogP of 4.55, 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]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 167155970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).