5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole

C27H28Cl2N6O3S — CID 174223300

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCCN(S(C)(=O)=O)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)12-30-13-22(25)29)38-19-5-6-23-20(10-19)26(33-32-23)18-4-7-24(31-11-18)34-14-27(15-34)8-3-9-35(16-27)39(2,36)37/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,32,33)
InChIKeyODHPCIMEDVFZHJ-UHFFFAOYSA-N
MW587.53 g/mol
LogP5.33
Rot. Bonds6

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole (PubChem CID 174223300) has the molecular formula C27H28Cl2N6O3S and a molecular weight of 587.53 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
PubChem CID174223300
Molecular FormulaC27H28Cl2N6O3S
Molecular Weight587.53 g/mol
Exact Mass586.13
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCCN(S(C)(=O)=O)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)12-30-13-22(25)29)38-19-5-6-23-20(10-19)26(33-32-23)18-4-7-24(31-11-18)34-14-27(15-34)8-3-9-35(16-27)39(2,36)37/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,32,33)
InChIKeyODHPCIMEDVFZHJ-UHFFFAOYSA-N
XLogP5.33
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole (CID 174223300) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCCN(S(C)(=O)=O)C5)C4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is ODHPCIMEDVFZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)12-30-13-22(25)29)38-19-5-6-23-20(10-19)26(33-32-23)18-4-7-24(31-11-18)34-14-27(15-34)8-3-9-35(16-27)39(2,36)37/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3,(H,32,33).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 587.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 174223300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).