5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole

C27H28Cl2N6O3S — CID 167155973

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)13-30-14-22(25)29)38-19-4-5-23-20(11-19)26(33-32-23)18-3-6-24(31-12-18)34-15-27(16-34)7-9-35(10-8-27)39(2,36)37/h3-6,11-14,17H,7-10,15-16H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyCYYMZOTWCXICIN-QGZVFWFLSA-N
MW587.53 g/mol
LogP5.33
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole (PubChem CID 167155973) has the molecular formula C27H28Cl2N6O3S and a molecular weight of 587.53 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
PubChem CID167155973
Molecular FormulaC27H28Cl2N6O3S
Molecular Weight587.53 g/mol
Exact Mass586.13
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)13-30-14-22(25)29)38-19-4-5-23-20(11-19)26(33-32-23)18-3-6-24(31-12-18)34-15-27(16-34)7-9-35(10-8-27)39(2,36)37/h3-6,11-14,17H,7-10,15-16H2,1-2H3,(H,32,33)/t17-/m1/s1
InChIKeyCYYMZOTWCXICIN-QGZVFWFLSA-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

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole (CID 167155973) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(CCN(S(C)(=O)=O)CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is CYYMZOTWCXICIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28Cl2N6O3S/c1-17(25-21(28)13-30-14-22(25)29)38-19-4-5-23-20(11-19)26(33-32-23)18-3-6-24(31-12-18)34-15-27(16-34)7-9-35(10-8-27)39(2,36)37/h3-6,11-14,17H,7-10,15-16H2,1-2H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 167155973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).