5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole

C26H26Cl2N6O3S — CID 170647431

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)C5(CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H26Cl2N6O3S/c1-16(24-20(27)13-29-14-21(24)28)37-18-4-5-22-19(11-18)25(32-31-22)17-3-6-23(30-12-17)33-9-10-34(38(2,35)36)26(15-33)7-8-26/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyFQMDDDDHAHHGQL-MRXNPFEDSA-N
MW573.51 g/mol
LogP5.08
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole (PubChem CID 170647431) has the molecular formula C26H26Cl2N6O3S and a molecular weight of 573.51 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole
PubChem CID170647431
Molecular FormulaC26H26Cl2N6O3S
Molecular Weight573.51 g/mol
Exact Mass572.12
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)C5(CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H26Cl2N6O3S/c1-16(24-20(27)13-29-14-21(24)28)37-18-4-5-22-19(11-18)25(32-31-22)17-3-6-23(30-12-17)33-9-10-34(38(2,35)36)26(15-33)7-8-26/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyFQMDDDDHAHHGQL-MRXNPFEDSA-N
XLogP5.08
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-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-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole (CID 170647431) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)C5(CC5)C4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is FQMDDDDHAHHGQL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3S/c1-16(24-20(27)13-29-14-21(24)28)37-18-4-5-22-19(11-18)25(32-31-22)17-3-6-23(30-12-17)33-9-10-34(38(2,35)36)26(15-33)7-8-26/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 573.51 g/mol, XLogP of 5.08, 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-methylsulfonyl-4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 170647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).