5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C21H18Cl2N6O3S — CID 156565587

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C21H18Cl2N6O3S/c1-11(19-15(22)9-25-10-16(19)23)32-13-4-5-17-14(7-13)20(29-28-17)21(30)27-12-3-6-18(26-8-12)33(2,24)31/h3-11,24H,1-2H3,(H,27,30)(H,28,29)
InChIKeyHOGUOXLIWYGQAR-UHFFFAOYSA-N
MW505.39 g/mol
LogP5.09
Rot. Bonds6

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 156565587) has the molecular formula C21H18Cl2N6O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID156565587
Molecular FormulaC21H18Cl2N6O3S
Molecular Weight505.39 g/mol
Exact Mass504.05
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C21H18Cl2N6O3S/c1-11(19-15(22)9-25-10-16(19)23)32-13-4-5-17-14(7-13)20(29-28-17)21(30)27-12-3-6-18(26-8-12)33(2,24)31/h3-11,24H,1-2H3,(H,27,30)(H,28,29)
InChIKeyHOGUOXLIWYGQAR-UHFFFAOYSA-N
XLogP5.09
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.39
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 156565587) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is [H]N=S(C)(=O)c1ccc(NC(=O)c2n[nH]c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is HOGUOXLIWYGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O3S/c1-11(19-15(22)9-25-10-16(19)23)32-13-4-5-17-14(7-13)20(29-28-17)21(30)27-12-3-6-18(26-8-12)33(2,24)31/h3-11,24H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 505.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 156565587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).