1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one

C24H22Cl2N6O4S — CID 171408688

IUPAC1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N6O4S/c1-14(23-18(25)11-27-12-19(23)26)36-16-4-5-20-17(9-16)24(30-29-20)15-3-6-21(28-10-15)32-8-7-31(13-22(32)33)37(2,34)35/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHPEKBKAQAMOWBR-CQSZACIVSA-N
MW561.45 g/mol
LogP4.07
Rot. Bonds6

About 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one (PubChem CID 171408688) has the molecular formula C24H22Cl2N6O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one
PubChem CID171408688
Molecular FormulaC24H22Cl2N6O4S
Molecular Weight561.45 g/mol
Exact Mass560.08
IUPAC Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H22Cl2N6O4S/c1-14(23-18(25)11-27-12-19(23)26)36-16-4-5-20-17(9-16)24(30-29-20)15-3-6-21(28-10-15)32-8-7-31(13-22(32)33)37(2,34)35/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)/t14-/m1/s1
InChIKeyHPEKBKAQAMOWBR-CQSZACIVSA-N
XLogP4.07
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one?
The IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one (CID 171408688) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4=O)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one?
The InChIKey is HPEKBKAQAMOWBR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22Cl2N6O4S/c1-14(23-18(25)11-27-12-19(23)26)36-16-4-5-20-17(9-16)24(30-29-20)15-3-6-21(28-10-15)32-8-7-31(13-22(32)33)37(2,34)35/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one?
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one has a molecular weight of 561.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 171408688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).