1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole

C26H29N5O2S — CID 57404926

IUPAC1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole
SMILESCCc1cnc(N2CCC(n3ncc4c(C)c(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIInChI=1S/C26H29N5O2S/c1-4-19-15-27-26(28-16-19)30-13-11-21(12-14-30)31-25-10-9-23(18(2)24(25)17-29-31)20-5-7-22(8-6-20)34(3,32)33/h5-10,15-17,21H,4,11-14H2,1-3H3
InChIKeyAOCLQYZZOQLZGW-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.61
Rot. Bonds5

About 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole

1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole (PubChem CID 57404926) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole.

Molecular Properties

Compound Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole
PubChem CID57404926
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole
SMILESCCc1cnc(N2CCC(n3ncc4c(C)c(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIInChI=1S/C26H29N5O2S/c1-4-19-15-27-26(28-16-19)30-13-11-21(12-14-30)31-25-10-9-23(18(2)24(25)17-29-31)20-5-7-22(8-6-20)34(3,32)33/h5-10,15-17,21H,4,11-14H2,1-3H3
InChIKeyAOCLQYZZOQLZGW-UHFFFAOYSA-N
XLogP4.61
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole?
The IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole (CID 57404926) is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole.
What is the SMILES notation for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole?
The canonical SMILES for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole is CCc1cnc(N2CCC(n3ncc4c(C)c(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1.
What is the InChIKey of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole?
The InChIKey is AOCLQYZZOQLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-4-19-15-27-26(28-16-19)30-13-11-21(12-14-30)31-25-10-9-23(18(2)24(25)17-29-31)20-5-7-22(8-6-20)34(3,32)33/h5-10,15-17,21H,4,11-14H2,1-3H3.
What are the key properties of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole?
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole has a molecular weight of 475.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-methyl-5-(4-methylsulfonylphenyl)indazole is sourced from PubChem (CID 57404926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).