5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole

C25H24Cl2N6O3S — CID 169101659

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5CC(C4)N5S(C)(=O)=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N6O3S/c1-14(24-20(26)10-28-11-21(24)27)36-18-4-5-22-19(8-18)25(31-30-22)15-3-6-23(29-9-15)32-12-16-7-17(13-32)33(16)37(2,34)35/h3-6,8-11,14,16-17H,7,12-13H2,1-2H3,(H,30,31)/t14-,16?,17?/m1/s1
InChIKeySCBVHIBAFYJZEY-ODIFPOPNSA-N
MW559.48 g/mol
LogP4.69
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole (PubChem CID 169101659) has the molecular formula C25H24Cl2N6O3S and a molecular weight of 559.48 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole
PubChem CID169101659
Molecular FormulaC25H24Cl2N6O3S
Molecular Weight559.48 g/mol
Exact Mass558.10
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5CC(C4)N5S(C)(=O)=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N6O3S/c1-14(24-20(26)10-28-11-21(24)27)36-18-4-5-22-19(8-18)25(31-30-22)15-3-6-23(29-9-15)32-12-16-7-17(13-32)33(16)37(2,34)35/h3-6,8-11,14,16-17H,7,12-13H2,1-2H3,(H,30,31)/t14-,16?,17?/m1/s1
InChIKeySCBVHIBAFYJZEY-ODIFPOPNSA-N
XLogP4.69
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.69
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-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole (CID 169101659) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5CC(C4)N5S(C)(=O)=O)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is SCBVHIBAFYJZEY-ODIFPOPNSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3S/c1-14(24-20(26)10-28-11-21(24)27)36-18-4-5-22-19(8-18)25(31-30-22)15-3-6-23(29-9-15)32-12-16-7-17(13-32)33(16)37(2,34)35/h3-6,8-11,14,16-17H,7,12-13H2,1-2H3,(H,30,31)/t14-,16?,17?/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 559.48 g/mol, XLogP of 4.69, 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-(6-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 169101659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).