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

C25H27N5O2S — CID 57405092

IUPAC1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole
SMILESCCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIInChI=1S/C25H27N5O2S/c1-3-18-15-26-25(27-16-18)29-12-10-22(11-13-29)30-24-9-6-20(14-21(24)17-28-30)19-4-7-23(8-5-19)33(2,31)32/h4-9,14-17,22H,3,10-13H2,1-2H3
InChIKeyUVPDMGKKTPOZPO-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.30
Rot. Bonds5

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

1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole (PubChem CID 57405092) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole.

Molecular Properties

Compound Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole
PubChem CID57405092
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole
SMILESCCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1
InChIInChI=1S/C25H27N5O2S/c1-3-18-15-26-25(27-16-18)29-12-10-22(11-13-29)30-24-9-6-20(14-21(24)17-28-30)19-4-7-23(8-5-19)33(2,31)32/h4-9,14-17,22H,3,10-13H2,1-2H3
InChIKeyUVPDMGKKTPOZPO-UHFFFAOYSA-N
XLogP4.30
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole?
The IUPAC name of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole (CID 57405092) is 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole.
What is the SMILES notation for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole?
The canonical SMILES for 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole is CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)CC2)nc1.
What is the InChIKey of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole?
The InChIKey is UVPDMGKKTPOZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-3-18-15-26-25(27-16-18)29-12-10-22(11-13-29)30-24-9-6-20(14-21(24)17-28-30)19-4-7-23(8-5-19)33(2,31)32/h4-9,14-17,22H,3,10-13H2,1-2H3.
What are the key properties of 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole?
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)indazole has a molecular weight of 461.59 g/mol, XLogP of 4.30, 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]-5-(4-methylsulfonylphenyl)indazole is sourced from PubChem (CID 57405092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).