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

C21H19Cl2N5O2S — CID 156577934

IUPAC[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@H](Oc1ccc2[nH]nc(-c3ccc(N=S(C)(C)=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H19Cl2N5O2S/c1-12(20-16(22)10-24-11-17(20)23)30-14-5-6-18-15(8-14)21(27-26-18)13-4-7-19(25-9-13)28-31(2,3)29/h4-12H,1-3H3,(H,26,27)/t12-/m0/s1
InChIKeyRREXRPSTGDCVNA-LBPRGKRZSA-N
MW476.39 g/mol
LogP5.83
Rot. Bonds5

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

[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 156577934) has the molecular formula C21H19Cl2N5O2S and a molecular weight of 476.39 g/mol. Its IUPAC name is [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID156577934
Molecular FormulaC21H19Cl2N5O2S
Molecular Weight476.39 g/mol
Exact Mass475.06
IUPAC Name[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@H](Oc1ccc2[nH]nc(-c3ccc(N=S(C)(C)=O)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H19Cl2N5O2S/c1-12(20-16(22)10-24-11-17(20)23)30-14-5-6-18-15(8-14)21(27-26-18)13-4-7-19(25-9-13)28-31(2,3)29/h4-12H,1-3H3,(H,26,27)/t12-/m0/s1
InChIKeyRREXRPSTGDCVNA-LBPRGKRZSA-N
XLogP5.83
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
CID 156565634
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
4-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-[(Z)-2-hydroxyprop-1-enyl]benzamide
CID 134593643

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (CID 156577934) is [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is C[C@H](Oc1ccc2[nH]nc(-c3ccc(N=S(C)(C)=O)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is RREXRPSTGDCVNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2S/c1-12(20-16(22)10-24-11-17(20)23)30-14-5-6-18-15(8-14)21(27-26-18)13-4-7-19(25-9-13)28-31(2,3)29/h4-12H,1-3H3,(H,26,27)/t12-/m0/s1.
What are the key properties of [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 476.39 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 156577934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).