1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole

C26H25F2N3O2S — CID 166916674

IUPAC1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H25F2N3O2S/c1-18-13-25-20(16-29-31(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-30(17-26)34(2,32)33)15-19-3-5-21(27)6-4-19/h3-10,13-14,16H,11-12,15,17H2,1-2H3
InChIKeyQLHZBOGFCISMKD-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.76
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole

1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole (PubChem CID 166916674) has the molecular formula C26H25F2N3O2S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole
PubChem CID166916674
Molecular FormulaC26H25F2N3O2S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H25F2N3O2S/c1-18-13-25-20(16-29-31(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-30(17-26)34(2,32)33)15-19-3-5-21(27)6-4-19/h3-10,13-14,16H,11-12,15,17H2,1-2H3
InChIKeyQLHZBOGFCISMKD-UHFFFAOYSA-N
XLogP4.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole (CID 166916674) is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole?
The InChIKey is QLHZBOGFCISMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S/c1-18-13-25-20(16-29-31(25)23-9-7-22(28)8-10-23)14-24(18)26(11-12-30(17-26)34(2,32)33)15-19-3-5-21(27)6-4-19/h3-10,13-14,16H,11-12,15,17H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole?
1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole has a molecular weight of 481.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-methylindazole is sourced from PubChem (CID 166916674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).