5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

C26H26Cl2N6O3S — CID 171408729

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCCS(=O)(=O)N1CC2(CN(c3ccc(-c4n[nH]c5ccc(O[C@H](C)c6c(Cl)cncc6Cl)cc45)cn3)C2)C1
InChIInChI=1S/C26H26Cl2N6O3S/c1-3-38(35,36)34-14-26(15-34)12-33(13-26)23-7-4-17(9-30-23)25-19-8-18(5-6-22(19)31-32-25)37-16(2)24-20(27)10-29-11-21(24)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyMEVVRBGBHCLKRZ-MRXNPFEDSA-N
MW573.51 g/mol
LogP4.94
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408729) 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-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408729
Molecular FormulaC26H26Cl2N6O3S
Molecular Weight573.51 g/mol
Exact Mass572.12
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCCS(=O)(=O)N1CC2(CN(c3ccc(-c4n[nH]c5ccc(O[C@H](C)c6c(Cl)cncc6Cl)cc45)cn3)C2)C1
InChIInChI=1S/C26H26Cl2N6O3S/c1-3-38(35,36)34-14-26(15-34)12-33(13-26)23-7-4-17(9-30-23)25-19-8-18(5-6-22(19)31-32-25)37-16(2)24-20(27)10-29-11-21(24)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyMEVVRBGBHCLKRZ-MRXNPFEDSA-N
XLogP4.94
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-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-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171408729) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is CCS(=O)(=O)N1CC2(CN(c3ccc(-c4n[nH]c5ccc(O[C@H](C)c6c(Cl)cncc6Cl)cc45)cn3)C2)C1.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is MEVVRBGBHCLKRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3S/c1-3-38(35,36)34-14-26(15-34)12-33(13-26)23-7-4-17(9-30-23)25-19-8-18(5-6-22(19)31-32-25)37-16(2)24-20(27)10-29-11-21(24)28/h4-11,16H,3,12-15H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 573.51 g/mol, XLogP of 4.94, 7 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-(2-ethylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).