5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide

C26H25Cl2N5O3S — CID 156565612

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nn(C3CCCCO3)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C26H25Cl2N5O3S/c1-15(24-19(27)13-29-14-20(24)28)36-17-7-8-21-18(11-17)25(32-33(21)23-5-3-4-10-35-23)26(34)31-16-6-9-22(37-2)30-12-16/h6-9,11-15,23H,3-5,10H2,1-2H3,(H,31,34)
InChIKeyBORYKHNXISQUOL-UHFFFAOYSA-N
MW558.49 g/mol
LogP6.95
Rot. Bonds7

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide (PubChem CID 156565612) has the molecular formula C26H25Cl2N5O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide
PubChem CID156565612
Molecular FormulaC26H25Cl2N5O3S
Molecular Weight558.49 g/mol
Exact Mass557.11
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nn(C3CCCCO3)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1
InChIInChI=1S/C26H25Cl2N5O3S/c1-15(24-19(27)13-29-14-20(24)28)36-17-7-8-21-18(11-17)25(32-33(21)23-5-3-4-10-35-23)26(34)31-16-6-9-22(37-2)30-12-16/h6-9,11-15,23H,3-5,10H2,1-2H3,(H,31,34)
InChIKeyBORYKHNXISQUOL-UHFFFAOYSA-N
XLogP6.95
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide (CID 156565612) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide is CSc1ccc(NC(=O)c2nn(C3CCCCO3)c3ccc(OC(C)c4c(Cl)cncc4Cl)cc23)cn1.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide?
The InChIKey is BORYKHNXISQUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3S/c1-15(24-19(27)13-29-14-20(24)28)36-17-7-8-21-18(11-17)25(32-33(21)23-5-3-4-10-35-23)26(34)31-16-6-9-22(37-2)30-12-16/h6-9,11-15,23H,3-5,10H2,1-2H3,(H,31,34).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide has a molecular weight of 558.49 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-N-(6-methylsulfanyl-3-pyridinyl)-1-(oxan-2-yl)indazole-3-carboxamide is sourced from PubChem (CID 156565612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).