[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane

C20H17Cl2N5O2S — CID 156565634

IUPAC[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C20H17Cl2N5O2S/c1-11(19-15(21)9-24-10-16(19)22)29-13-4-5-17-14(7-13)20(27-26-17)12-3-6-18(25-8-12)30(2,23)28/h3-11,23H,1-2H3,(H,26,27)/t11-,30?/m1/s1
InChIKeyJYZXTSDUMOPSSZ-PDCMEQHMSA-N
MW462.36 g/mol
LogP5.50
Rot. Bonds5

About [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane

[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 156565634) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID156565634
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C20H17Cl2N5O2S/c1-11(19-15(21)9-24-10-16(19)22)29-13-4-5-17-14(7-13)20(27-26-17)12-3-6-18(25-8-12)30(2,23)28/h3-11,23H,1-2H3,(H,26,27)/t11-,30?/m1/s1
InChIKeyJYZXTSDUMOPSSZ-PDCMEQHMSA-N
XLogP5.50
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
CID 156577934
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647464
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
CID 174223056
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
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
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 171408692
7-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 166462287
3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
CID 167155919
1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone
CID 171408881
8-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 174223254

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane (CID 156565634) is [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(-c2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is JYZXTSDUMOPSSZ-PDCMEQHMSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c1-11(19-15(21)9-24-10-16(19)22)29-13-4-5-17-14(7-13)20(27-26-17)12-3-6-18(25-8-12)30(2,23)28/h3-11,23H,1-2H3,(H,26,27)/t11-,30?/m1/s1.
What are the key properties of [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 462.36 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 156565634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).